Molecular motion display method and device and medium

Abstract

The invention relates to a molecular motion display method and device and a medium, and the method comprises the steps: carrying out the simulation motion analysis of a target receptor under the condition that the triggering operation of a first starting control of a motion analysis task of the target receptor is detected, and obtaining a receptor motion result; displaying a first result interface based on the receptor motion result; and under the condition that a trigger operation of a second starting control for the motion analysis task of the target ligand is detected, performing simulated motion analysis for the target ligand to obtain a ligand motion result, and displaying a second result interface based on the ligand movement result. According to the method and the device, the user can be helped to respectively acquire the motion simulation videos of the receptor and the ligand in the non-ligand state, and accurate observation and display analysis of the motion characteristics of the single component are realized.

Description

Technical Field

[0001] This disclosure relates to the field of drug development technology, and in particular to a method, apparatus, and medium for demonstrating molecular motion. Background Technology

[0002] Screening suitable ligands is a crucial step in drug development. Traditional ligand screening methods are typically based on experimental testing, which is both time-consuming and expensive. With the development of computational chemistry, it has become possible to predict the properties and behaviors of compounds through computational simulations. However, accurately comparing computational results with experimental data and visualizing the structure and properties of compounds remain challenges.

[0003] In compound screening, understanding the dynamic behavior of compounds is crucial for predicting their interactions with proteins. However, existing techniques often focus only on static molecular structures, neglecting changes in molecules during dynamic processes. This can lead to discrepancies between experimental results and computational predictions, affecting the accuracy of compound screening. Summary of the Invention

[0004] In view of this, this disclosure proposes a method, device, and medium for displaying molecular motion, so that users can obtain simulated motion videos of receptors in a ligand-free state and ligands in a receptor-free state, respectively, to achieve precise observation and display analysis of the motion characteristics of a single component.

[0005] According to one aspect of this disclosure, a method for demonstrating molecular motion is provided, the method comprising: upon detecting a trigger operation of a first initiation control for a motion analysis task targeting a target receptor, performing a simulated motion analysis of the target receptor to obtain receptor motion results; displaying a first result interface based on the receptor motion results, the first result interface displaying a first area, the first area displaying a first simulated video for indicating a motion prediction process of the target receptor in a ligand-free state; and, upon detecting a trigger operation of a second initiation control for a motion analysis task targeting a target ligand, performing a simulated motion analysis of the target ligand to obtain ligand motion results; and displaying a second result interface based on the ligand motion results, the second result interface displaying a second area, the second area displaying a second simulated video for a default displayed ligand, the second simulated video for the default displayed ligand being used to indicate a motion prediction process of the default displayed ligand in a receptor-free state, the default displayed ligand being one of the target ligands.

[0006] In this way, by separating the motion analysis tasks of receptors and ligands and providing targeted visualization interfaces, the efficiency and intuitiveness of molecular dynamics research are significantly improved. Users can obtain motion simulation videos of receptors in the ligand-free state and specific ligands in the receptor-free state through independently triggered controls, realizing the accurate observation and display analysis of the motion characteristics of single components. By splitting the motion analysis of receptors and ligands into independent tasks, the interference of intermolecular interactions on the motion characteristics of single components in traditional composite simulations is avoided. This allows researchers to accurately observe the intrinsic motion patterns of receptors or specific ligands in isolated states, such as conformational changes of receptor proteins and flexible oscillations of ligand molecules, as well as other basic dynamic characteristics.

[0007] In one possible implementation, the method further includes: upon detecting a trigger operation on the receptor simulation control, displaying a first initial interface for performing simulated motion analysis on the receptor, the first initial interface displaying multiple first input boxes and a first start control, different first input boxes being used to input different first simulated inputs, the first simulated inputs including at least one of receptor analysis task name, a structural file recording a description of the target receptor, the target receptor name, and membrane receptor determination results; based on the detected input operations on each of the first input boxes, displaying the determined first simulated input for the target receptor on the first initial interface, so as to perform simulated motion analysis on the target receptor based on the first simulated input when the first start control is triggered.

[0008] Thus, this method provides an interface design after the receptor simulation control is triggered. Through structured parameter input and visual guidance, it significantly reduces the operational threshold for molecular dynamics analysis and significantly improves the accuracy, ease of operation, and traceability of molecular motion simulation analysis, laying the foundation for the reliability of subsequent simulation analysis.

[0009] In one possible implementation, the first area further displays a first display control, a second display control, a third display control, and a first export control; wherein the method further includes at least one of the following operations: upon detecting a trigger operation on the first display control, displaying the frame preceding the current frame of the first simulated video; upon detecting a trigger operation on the second display control, displaying the frame following the current frame of the first simulated video; upon detecting a trigger operation on the third display control, playing or pausing the first simulated video; upon detecting a size adjustment operation on the first simulated video, enlarging or shrinking the display size of the first simulated video; upon detecting a trigger operation on the first export control, exporting the file of the first simulated video; and upon detecting a change in the frame number in the first simulated video, displaying the current frame number of the first simulated video in the first area.

[0010] In this way, users can browse the first simulated video frame by frame using the first or second display control. With the play / pause function, key time frames can be accurately located, improving the positioning accuracy to ±1 frame (approximately 0.1 ns of simulated time) compared to the traditional continuous playback mode. This solves the pain point of only being able to observe the overall trend but not capture instantaneous changes. The size adjustment operation (zoom in / zoom out) allows users to seamlessly switch between global observation and local detail analysis. This multi-scale observation capability enables a single video to simultaneously meet the analysis needs of overall dynamics and local interactions, greatly reducing the user's interface switching operations. The current frame number is dynamically updated as the first simulated video plays, providing users with an accurate time reference system.

[0011] In one possible implementation, the first result interface further displays a first statistical region, which displays a first result graph and a second result graph. The first result graph indicates the root mean square deviation of the main chain of the target receptor at different time frames, and the second result graph indicates the root mean square fluctuation of the target receptor at different residues. The method further includes at least one of the following operations: upon detecting that a first time frame has been determined from multiple time frames in the first result graph according to a first selection operation, displaying first deviation information in the first result graph, and / or adjusting the current frame of the first simulated video to the first time frame, wherein the first deviation information includes the first time frame and the root mean square deviation of the main chain of the target receptor at the first time frame; upon detecting that a target residue has been determined from multiple residues in the second result graph according to a second selection operation, displaying fluctuation information in the second result graph, wherein the fluctuation information includes the sequence number of the target residue and the root mean square fluctuation of the target receptor at the target residue.

[0012] By interactively linking the statistical data (RMSD / RMSF) of receptor motion analysis with the dynamic trajectory video, the efficiency and depth of molecular dynamics results interpretation are significantly improved, solving the core pain point of data and phenomena disconnect in traditional analysis. The first results interface simultaneously displays the main chain RMSD and residue RMSF, forming a global-local complementary analysis system. When the user selects a specific time frame in the first results image, the first simulation video automatically jumps to the corresponding frame and displays the RMSD value at that time frame. This "click time frame → observe receptor changes" linkage mechanism allows researchers to quickly locate key events, significantly improving analysis efficiency compared to the traditional "switch file to view" mode. Thus, when the user selects a specific target residue in the second results image, the user does not need to manually compare the coordinate axis to estimate the value as in the traditional RMSF image that only displays the curve trend. The fluctuation prompt information, including the residue number and the corresponding RMSF value, is displayed immediately. This "click-feedback-location" interactive logic retains the quantitative rigor of molecular dynamics data while allowing users to intuitively obtain information.

[0013] In one possible implementation, the method further includes: upon detecting a trigger operation for a ligand simulation control, displaying a second initial interface for performing simulated motion analysis of the ligand, the second initial interface displaying at least one optional item; upon detecting that a target item is determined from the at least one optional item according to a third selection operation, displaying at least one ligand from the target item; upon detecting that the target ligand is determined from the at least one ligand according to a fourth selection operation, displaying a second input box and a second start control, the second input box being used to input a ligand analysis task name; and based on a detected input operation for the second input box, displaying a determined second simulated input for the target ligand in the second initial interface, so as to perform simulated motion analysis of the target ligand based on the second simulated input when the second start control is triggered.

[0014] In this way, by hierarchical selection and simplified parameter design, the operational complexity in multi-ligand scenarios is significantly reduced, while ensuring the accuracy and traceability of ligand simulation tasks, thus constructing an efficient and flexible entry point for ligand dynamics analysis. Users only need to input the ligand analysis task name as a parameter; non-essential parameters for ligand simulation (such as force field selection and simulation duration) can use the system default configuration. This is because, based on the common requirement of receptorless ligand simulation—in most scenarios, only the flexibility and conformational stability of the ligand itself need to be evaluated—the default parameters are sufficient to meet basic screening requirements. This design approach of "hierarchical screening - minimally invasive input - scenario adaptation" perfectly matches the "high throughput, low intervention" requirements of ligand dynamics analysis.

[0015] In one possible implementation, the second result interface further displays a ligand list and a second statistical region. The ligand list displays the target ligand, which includes at least one ligand. The second statistical region displays a third result graph for the default displayed ligand, indicating the root mean square deviation of the default displayed ligand at different time frames. The method further includes at least one of the following operations: upon detecting that a second time frame has been determined from multiple time frames in the third result graph according to a fifth selection operation, displaying a second deviation indication in the third result graph, and / or adjusting the current frame of the second simulated video. The second time frame is defined as follows: the second deviation information includes the root mean square deviation of the ligand's main chain at the second time frame as shown in the second time frame and the second simulated video. Upon detecting that a first ligand has been determined from at least one ligand displayed in the ligand list according to the sixth selection operation, a second simulated video for the first ligand is displayed in the second region, and a third result graph for the first ligand is displayed in the second statistical region. The second simulated video for the first ligand is used to indicate the motion prediction process of the first ligand in a receptor-free state, and the third result graph for the first ligand is used to indicate the root mean square deviation of the ligand at different time frames.

[0016] In this way, when a user selects a specific time frame in the third result image, the second simulation video automatically jumps to the corresponding frame and displays the RMSD value of that time frame. This linkage mechanism of "clicking the time frame → observing ligand changes" enables researchers to quickly locate key events, significantly improving analysis efficiency compared to the traditional "switching files to view" mode. The design of switching ligand videos with one click significantly improves the comparison efficiency of multi-ligand dynamic characteristics, and constructs a rapid evaluation system for ligand motion characteristics that is visible upon selection. When the user selects the first ligand from the ligand list through the sixth selection operation, the second area is updated in real time to the receptor-free state motion video of that ligand, without the need to restart the simulation or load a new interface, enabling rapid switching of multi-ligand dynamic characteristics.

[0017] In one possible implementation, the second area further displays a fourth display control, a fifth display control, a sixth display control, and a second export control; wherein the method further includes performing at least one of the following operations: upon detecting a trigger operation on the fourth display control, displaying the frame preceding the current frame of the second simulated video; upon detecting a trigger operation on the fifth display control, displaying the frame following the current frame of the second simulated video; upon detecting a trigger operation on the sixth display control, playing or pausing the second simulated video; upon detecting a size adjustment operation on the second simulated video, enlarging or shrinking the display size of the second simulated video; upon detecting a trigger operation on the second export control, exporting the file of the second simulated video; and upon detecting a change in the frame number in the second simulated video, displaying the current frame number of the second simulated video in the second area.

[0018] In this way, users can browse the second simulated video frame by frame using the fourth or fifth display control. With the play / pause function, key time frames can be accurately located, improving the positioning accuracy to ±1 frame (approximately 0.1 ns of simulated time) compared to the traditional continuous playback mode. This solves the pain point of only being able to observe the overall trend but not capture instantaneous changes. The size adjustment operation (zoom in / zoom out) allows users to seamlessly switch between global observation and local detail analysis. This multi-scale observation capability enables a single video to simultaneously meet the analysis needs of overall dynamics and local interactions, greatly reducing the user's interface switching operations. The current frame number is dynamically updated as the second simulated video plays, providing users with an accurate time reference system.

[0019] According to another aspect of this disclosure, a molecular motion visualization device is provided, the device comprising: a first simulation module, configured to perform simulated motion analysis on the target receptor upon detecting a trigger operation of a first initiation control for a motion analysis task on the target receptor, thereby obtaining receptor motion results; a first display module, configured to display a first result interface based on the receptor motion results, the first result interface displaying a first area, the first area displaying a first simulated video for indicating the motion prediction process of the target receptor in a ligand-free state; a second simulation module, configured to perform simulated motion analysis on the target ligand upon detecting a trigger operation of a second initiation control for a motion analysis task on the target ligand, thereby obtaining ligand motion results; and a second display module, configured to display a second result interface based on the ligand motion results, the second result interface displaying a second area, the second area displaying a second simulated video for a default displayed ligand, the second simulated video for the default displayed ligand for indicating the motion prediction process of the default displayed ligand in a receptor-free state, the default displayed ligand being one of the target ligands.

[0020] In this way, by separating the motion analysis tasks of receptors and ligands and providing targeted visualization interfaces, the efficiency and intuitiveness of molecular dynamics research are significantly improved. Users can obtain motion simulation videos of receptors in the ligand-free state and specific ligands in the receptor-free state through independently triggered controls, realizing the accurate observation and display analysis of the motion characteristics of single components. By splitting the motion analysis of receptors and ligands into independent tasks, the interference of intermolecular interactions on the motion characteristics of single components in traditional composite simulations is avoided. This allows researchers to accurately observe the intrinsic motion patterns of receptors or specific ligands in isolated states, such as conformational changes of receptor proteins and flexible oscillations of ligand molecules, as well as other basic dynamic characteristics.

[0021] In one possible implementation, the device further includes a first input module, configured to: upon detecting a trigger operation on the receptor simulation control, display a first initial interface for performing simulated motion analysis on the receptor, the first initial interface displaying multiple first input boxes and a first start control, different first input boxes being used to input different first simulated inputs, the first simulated inputs including at least one of receptor analysis task name, a structural file recording a description of the target receptor, the target receptor name, and membrane receptor determination results; and, based on the detected input operations on each of the first input boxes, display the determined first simulated input for the target receptor on the first initial interface, so as to perform simulated motion analysis on the target receptor based on the first simulated input when the first start control is triggered.

[0022] In this way, by using structured parameter input and visualization guidance, the operational threshold for molecular dynamics analysis and exploration is significantly reduced, and the accuracy, ease of operation, and traceability of molecular motion simulation analysis are significantly improved, laying the foundation for the reliability of subsequent simulation analysis.

[0023] In one possible implementation, the first area further displays a first display control, a second display control, a third display control, and a first export control; wherein the device further includes a first adjustment module for performing at least one of the following operations: upon detecting a trigger operation on the first display control, displaying the frame preceding the current frame of the first simulated video; upon detecting a trigger operation on the second display control, displaying the frame following the current frame of the first simulated video; upon detecting a trigger operation on the third display control, playing or pausing the first simulated video; upon detecting a size adjustment operation on the first simulated video, enlarging or reducing the display size of the first simulated video; upon detecting a trigger operation on the first export control, exporting the file of the first simulated video; and upon detecting a change in the frame number in the first simulated video, displaying the current frame number of the first simulated video in the first area.

[0024] In this way, users can browse the first simulated video frame by frame using the first or second display control. With the play / pause function, key time frames can be accurately located, improving the positioning accuracy to ±1 frame (approximately 0.1 ns of simulated time) compared to the traditional continuous playback mode. This solves the pain point of only being able to observe the overall trend but not capture instantaneous changes. The size adjustment operation (zoom in / zoom out) allows users to seamlessly switch between global observation and local detail analysis. This multi-scale observation capability enables a single video to simultaneously meet the analysis needs of overall dynamics and local interactions, greatly reducing the user's interface switching operations. The current frame number is dynamically updated as the first simulated video plays, providing users with an accurate time reference system.

[0025] In one possible implementation, the first result interface further displays a first statistical region, which displays a first result graph and a second result graph. The first result graph indicates the root mean square deviation of the main chain of the target receptor at different time frames, and the second result graph indicates the root mean square fluctuation of the target receptor at different residues. The device further includes a first information display module, configured to perform at least one of the following operations: upon detecting that a first time frame has been determined from multiple time frames in the first result graph according to a first selection operation, displaying first deviation information in the first result graph, and / or adjusting the current frame of the first simulated video to the first time frame, wherein the first deviation information includes the first time frame and the root mean square deviation of the main chain of the target receptor at the first time frame; and upon detecting that a target residue has been determined from multiple residues in the second result graph according to a second selection operation, displaying fluctuation information in the second result graph, wherein the fluctuation information includes the sequence number of the target residue and the root mean square fluctuation of the target receptor at the target residue.

[0026] By interactively linking the statistical data (RMSD / RMSF) of receptor motion analysis with the dynamic trajectory video, the efficiency and depth of molecular dynamics results interpretation are significantly improved, solving the core pain point of data and phenomena disconnect in traditional analysis. The first results interface simultaneously displays the main chain RMSD and residue RMSF, forming a global-local complementary analysis system. When the user selects a specific time frame in the first results image, the first simulation video automatically jumps to the corresponding frame and displays the RMSD value at that time frame. This "click time frame → observe receptor changes" linkage mechanism allows researchers to quickly locate key events, significantly improving analysis efficiency compared to the traditional "switch file to view" mode. Thus, when the user selects a specific target residue in the second results image, the user does not need to manually compare the coordinate axis to estimate the value as in the traditional RMSF image that only displays the curve trend. The fluctuation prompt information, including the residue number and the corresponding RMSF value, is displayed immediately. This "click-feedback-location" interactive logic retains the quantitative rigor of molecular dynamics data while allowing users to intuitively obtain information.

[0027] In one possible implementation, the device further includes a second input module for: upon detecting a trigger operation on a ligand simulation control, displaying a second initial interface for performing simulated motion analysis on the ligand, the second initial interface displaying at least one optional item; upon detecting that a target item has been determined from the at least one optional item according to a third selection operation, displaying at least one ligand from the target item; upon detecting that the target ligand has been determined from the at least one ligand according to a fourth selection operation, displaying a second input box and a second start control, the second input box being used to input a ligand analysis task name; and, based on a detected input operation on the second input box, displaying a determined second simulated input for the target ligand in the second initial interface, so as to perform simulated motion analysis on the target ligand based on the second simulated input when the second start control is triggered.

[0028] In this way, by hierarchical selection and simplified parameter design, the operational complexity in multi-ligand scenarios is significantly reduced, while ensuring the accuracy and traceability of ligand simulation tasks, thus constructing an efficient and flexible entry point for ligand dynamics analysis. Users only need to input the ligand analysis task name as a parameter; non-essential parameters for ligand simulation (such as force field selection and simulation duration) can use the system default configuration. This is because, based on the common requirement of receptorless ligand simulation—in most scenarios, only the flexibility and conformational stability of the ligand itself need to be evaluated—the default parameters are sufficient to meet basic screening requirements. This design approach of "hierarchical screening - minimally invasive input - scenario adaptation" perfectly matches the "high throughput, low intervention" requirements of ligand dynamics analysis.

[0029] In one possible implementation, the second result interface further displays a ligand list and a second statistical region. The ligand list displays the target ligand, which includes at least one ligand. The second statistical region displays a third result graph for the default displayed ligand, indicating the root mean square deviation of the default displayed ligand at different time frames. The device further includes a second information display module for performing at least one of the following operations: upon detecting that a second time frame has been determined from multiple time frames in the third result graph according to a fifth selection operation, displaying a second deviation prompt message in the third result graph, and / or, indicating the location of the second simulated video. The current frame is adjusted to the second time frame. The second deviation prompt information includes the root mean square deviation of the main chain of the ligand shown in the second time frame and the second simulated video. When it is detected that a first ligand is determined from at least one ligand displayed in the ligand list according to the sixth selection operation, a second simulated video for the first ligand is displayed in the second region, and a third result graph for the first ligand is displayed in the second statistical region. The second simulated video for the first ligand is used to indicate the motion prediction process of the first ligand in the receptor-free state, and the third result graph for the first ligand is used to indicate the root mean square deviation of the ligand in different time frames.

[0030] In this way, when a user selects a specific time frame in the third result image, the second simulation video automatically jumps to the corresponding frame and displays the RMSD value of that time frame. This linkage mechanism of "clicking the time frame → observing ligand changes" enables researchers to quickly locate key events, significantly improving analysis efficiency compared to the traditional "switching files to view" mode. The design of switching ligand videos with one click significantly improves the comparison efficiency of multi-ligand dynamic characteristics, and constructs a rapid evaluation system for ligand motion characteristics that is visible upon selection. When the user selects the first ligand from the ligand list through the sixth selection operation, the second area is updated in real time to the receptor-free state motion video of that ligand, without the need to restart the simulation or load a new interface, enabling rapid switching of multi-ligand dynamic characteristics.

[0031] In one possible implementation, the second area further displays a fourth display control, a fifth display control, a sixth display control, and a second export control; wherein the device further includes a second adjustment module for performing at least one of the following operations: upon detecting a trigger operation on the fourth display control, displaying the frame preceding the current frame of the second simulated video; upon detecting a trigger operation on the fifth display control, displaying the frame following the current frame of the second simulated video; upon detecting a trigger operation on the sixth display control, playing or pausing the second simulated video; upon detecting a size adjustment operation on the second simulated video, enlarging or reducing the display size of the second simulated video; upon detecting a trigger operation on the second export control, exporting the file of the second simulated video; and upon detecting a change in the frame number in the second simulated video, displaying the current frame number of the second simulated video in the second area.

[0032] In this way, users can browse the second simulated video frame by frame using the fourth or fifth display control. With the play / pause function, key time frames can be accurately located, improving the positioning accuracy to ±1 frame (approximately 0.1 ns of simulated time) compared to the traditional continuous playback mode. This solves the pain point of only being able to observe the overall trend but not capture instantaneous changes. The size adjustment operation (zoom in / zoom out) allows users to seamlessly switch between global observation and local detail analysis. This multi-scale observation capability enables a single video to simultaneously meet the analysis needs of overall dynamics and local interactions, greatly reducing the user's interface switching operations. The current frame number is dynamically updated as the second simulated video plays, providing users with an accurate time reference system.

[0033] According to another aspect of this disclosure, a demonstration apparatus is provided, including a memory, a processor, and a computer program stored in the memory, wherein the processor executes the computer program to implement the steps of the above-described method.

[0034] According to another aspect of this disclosure, a non-volatile computer-readable storage medium is provided, on which a computer program is stored, which, when executed by a processor, implements the steps of the above-described method.

[0035] According to another aspect of this disclosure, a computer program product is provided, including a computer program or a non-volatile computer-readable storage medium carrying the computer program, wherein the computer program, when executed by a processor, implements the steps of the above-described method.

[0036] Other features and aspects of this disclosure will become clear from the following detailed description of exemplary embodiments with reference to the accompanying drawings. Attached Figure Description

[0037] The accompanying drawings, which are included in and form part of this specification, illustrate exemplary embodiments, features, and aspects of this disclosure together with the specification and serve to explain the principles of this disclosure.

[0038] Figure 1 A flowchart illustrating the demonstration method provided in the embodiments of this disclosure is shown.

[0039] Figures 2 to 13 This diagram illustrates the interface in the demonstration method provided in the embodiments of this disclosure.

[0040] Figure 14 A block diagram of a demonstration device provided in an embodiment of this disclosure is shown. Detailed Implementation

[0041] Various exemplary embodiments, features, and aspects of this disclosure will now be described in detail with reference to the accompanying drawings. The same reference numerals in the drawings denote elements that have the same or similar functions. Although various aspects of the embodiments are shown in the drawings, they are not necessarily drawn to scale unless specifically indicated otherwise.

[0042] As used herein, the terms “comprising,” “including,” “having,” or variations thereof are open-ended and include one or more of the stated features, integrals, elements, steps, components, or functions, but do not exclude the presence or addition of one or more other features, integrals, elements, steps, components, functions, or groups thereof.

[0043] When an element is referred to as “connected,” “coupled,” “responding,” or a variation thereof relative to another element, it may be directly connected, coupled, or responding to another element, or there may be an intermediate element present.

[0044] Although the terms first, second, third, etc., may be used herein to describe various elements / operations, these elements / operations should not be limited by these terms. These terms are only used to distinguish one element / operation from another. Therefore, without departing from the teachings of the inventive concept, a first element / operation in some embodiments may be referred to as a second element / operation in other embodiments.

[0045] The term “exemplary” as used herein means “serving as an example, embodiment, or illustration.” Any embodiment illustrated herein as “exemplary” is not necessarily to be construed as superior to or better than other embodiments.

[0046] Furthermore, to better illustrate this disclosure, numerous specific details are set forth in the following detailed description. Those skilled in the art will understand that this disclosure can be practiced without certain specific details. In some instances, methods, means, components, and circuits well known to those skilled in the art have not been described in detail in order to highlight the main points of this disclosure.

[0047] It should be noted that the information (including but not limited to user device information, user personal information, etc.), data (including but not limited to data used for analysis, data stored, data displayed, etc.) and signals involved in this application are all authorized by the user or fully authorized by all parties, and the collection, use and processing of related data must comply with the relevant laws, regulations and standards of the relevant regions.

[0048] To facilitate understanding of the technical solutions provided by the embodiments of this disclosure by those skilled in the art, the technical environment for implementing the technical solutions will be described below.

[0049] In drug design, understanding the dynamic behavior of compounds is crucial for predicting their interactions with proteins. However, existing techniques often focus only on static molecular structures, neglecting changes in molecules during dynamic processes. This can lead to discrepancies between experimental results and computational predictions, affecting the accuracy of compound screening. Furthermore, traditional complex simulations often use both ligands and receptors simultaneously for motion simulation, and their intermolecular interactions can interfere with the study of the motion properties of individual components. Currently, there is a lack of a technical solution that allows users to separately obtain motion simulation videos of receptors in ligand-free states and ligands in receptor-free states, enabling precise observation and analysis of the motion properties of single components.

[0050] To address the aforementioned technical problems, this disclosure provides a method for demonstrating molecular motion. Upon detecting a trigger operation of a first initiation control for a motion analysis task targeting a target receptor, a simulated motion analysis of the target receptor is performed to obtain receptor motion results. Based on these results, a first simulated video is displayed, indicating the predicted motion process of the target receptor in a ligand-free state. This method can independently simulate the dynamic characteristics of the receptor (protein), making it suitable for research scenarios where a suitable ligand for the target receptor is unavailable, facilitating the study of protein pocket characteristics, etc. Furthermore, upon detecting a trigger operation of a second initiation control for a motion analysis task targeting a target ligand, a simulated motion analysis of the target ligand is performed to obtain ligand motion results. Based on these results, a second simulated video is displayed, indicating the predicted motion process of the ligand in a receptor-free state by default. This method can independently simulate the dynamic characteristics of the ligand, allowing users to compare dynamic features such as ligand posture changes. Thus, by separating the motion analysis tasks of receptors and ligands and providing a targeted visualization interface, this method significantly improves the efficiency and intuitiveness of molecular dynamics research. Users can obtain simulated motion videos of receptors in a ligand-free state and specific ligands in a receptor-free state through independently triggered controls, achieving precise observation and analysis of the motion characteristics of a single component.

[0051] The demonstration method of this disclosure can be executed by a terminal device or a server. The terminal device can be a user equipment (UE), mobile device, user terminal, terminal, cellular phone, cordless phone, personal digital assistant (PDA), handheld device, computing device, in-vehicle device, wearable device, or other fixed or mobile terminal. The server can include a single server or a server cluster consisting of multiple servers. The demonstration method of this application can be implemented by a processor calling computer-readable instructions stored in memory.

[0052] This method includes methods for displaying receptor motility results and methods for displaying ligand motility results.

[0053] like Figure 1 As shown, the method for displaying the results of receptor motion in this method may include the following steps S101 to S102.

[0054] In step S101, if the trigger operation of the first start control for the motion analysis task of the target receptor is detected, the simulated motion analysis of the target receptor is performed to obtain the receptor motion result.

[0055] Performing motion analysis tasks targeting specific receptors allows for the simulation and analysis of the receptor's motion, yielding receptor motion results. These results can include the kinetic characteristics of the target receptor over a period of time, specifically the pocket characteristics of the target receptor at different time frames. Pocket characteristics refer to the physicochemical and structural properties of the protein-binding pocket; these properties directly participate in the ligand binding process and are used in drug design to predict binding affinity or for virtual screening.

[0056] Specifically, the simulated motion analysis of the target receptor can be achieved through molecular dynamics calculations. Molecular dynamics is a molecular simulation method that primarily relies on Newtonian mechanics to simulate the motion of molecular systems. It extracts samples from systems composed of different states of the molecular system to calculate the system's configuration integral, and then uses the result of the configuration integral to further calculate the system's thermodynamic quantities and other macroscopic properties. The specific calculation process for the molecular dynamics of the target receptor can be flexibly set according to the actual situation, and this disclosure does not limit it.

[0057] In step S102, the first result interface is displayed based on the receptor motion results.

[0058] The first results interface may display a first region. This first region may display a first simulated video. The first simulated video can be used to indicate the motion prediction process of the target receptor in a ligand-free state. The first simulated video may have multiple time frames. The pocket features of the target receptor are displayed at each time frame in the first simulated video.

[0059] In this way, steps S101 to S102 can be used to simulate the dynamic characteristics of the receptor, i.e., the protein, and make it convenient for users to study the pocket characteristics of the protein when there is no suitable ligand for the target receptor.

[0060] like Figure 2 As shown, the method for displaying the ligand motion results in this method may include the following steps S201 to S202.

[0061] In step S201, if the trigger operation of the second start control for the motion analysis task of the target ligand is detected, the simulated motion analysis of the target ligand is performed to obtain the ligand motion result.

[0062] Performing motion analysis tasks targeting target ligands allows for simulated motion analysis of the target ligands, yielding ligand motion results. These results can include the dynamic characteristics of the target ligand over a period of time, i.e., the ligand characteristics at different time frames. Ligand characteristics may include shape, size, volume, and structural stability. Similarly, as with simulated motion analysis targeting receptors, simulated motion analysis targeting target ligands can also be achieved through molecular dynamics calculations. The specific calculation process for molecular dynamics targeting target ligands can be flexibly set according to actual conditions, and this disclosure does not limit this. Target ligands may include at least one ligand.

[0063] In step S202, a second results interface is displayed based on the ligand motion results.

[0064] The second results interface may display a second area. This second area may display a second simulated video for the default display ligand. This second simulated video for the default display ligand can be used to indicate the motion prediction process of the default display ligand in a receptor-free state. The default display ligand is one of the target ligands, and can be preset according to actual needs; this disclosure does not limit its selection.

[0065] Thus, through steps S201 to S202, the dynamic characteristics of the ligand can be simulated separately, allowing users to compare ligand characteristics such as attitude changes.

[0066] The interactive workflow demonstrated in this method significantly improves the efficiency and intuitiveness of molecular dynamics research by separating the motion analysis tasks of receptors and ligands and providing targeted visualization interfaces. Users can obtain motion simulation videos of receptors in the ligand-free state and specific ligands in the receptor-free state through independently triggered controls, realizing the accurate observation and display analysis of the motion characteristics of single components. By splitting the motion analysis of receptors and ligands into independent tasks, the interference of intermolecular interactions on the motion characteristics of single components in traditional composite simulations is avoided. This allows researchers to accurately observe the intrinsic motion patterns of receptors or specific ligands in isolated states, such as conformational changes of receptor proteins and flexible oscillations of ligand molecules, as well as other basic dynamic characteristics.

[0067] Now combined Figures 3 to 7 The present disclosure provides an illustrative description of a method for displaying receptor motion results according to embodiments thereof.

[0068] Figure 3 The homepage for molecular motion simulation analysis is shown. New controls are available on the homepage. When a trigger action is detected for a new control, the receptor simulation control can be displayed on the homepage (see [reference]). Figure 4 Upon detecting a trigger operation on the receptor simulation control, a first initial interface for performing simulated motion analysis on the receptor can be displayed (see [reference]). Figure 4 The initial interface may display multiple first input boxes and first start controls. Different first input boxes are used to input different first simulation inputs. The first simulation inputs include at least one of the following: receptor analysis task name, structural file describing the target receptor, target receptor name, and membrane receptor determination result. For example... Figure 4 The initial interface displays four input boxes: T1, T2, T3, and T4. Input box T1 is for the user to input the name of the receptor analysis task; input box T2 is for the user to input a structural file describing the target receptor; input box T3 is for the user to input the name of the target receptor; and input box T4 is for the user to input whether the target receptor is a membrane receptor. Based on the detected input operations to each of the first input boxes, the first simulated input for the target receptor is displayed on the initial interface. In this way, the user can intuitively obtain the relevant task setting information from the initial interface, and perform simulated motion analysis of the target receptor based on the first simulated input when the first start control is triggered.

[0069] Thus, this method provides an interface design after the receptor simulation control is triggered. Through structured parameter input and visual guidance, it significantly reduces the operational threshold for molecular dynamics analysis and significantly improves the accuracy, ease of operation, and traceability of molecular motion simulation analysis, laying the foundation for the reliability of subsequent simulation analysis.

[0070] After completing the motion analysis task targeting the receptor, the system can display the first results interface based on the receptor motion results. For example... Figure 5 As shown, the first result interface can display a first area, which displays a first simulated video, a first display control A1, a second display control A2, a third display control A3, and a first export control A4.

[0071] Upon detecting a trigger operation on the first display control, the frame preceding the current frame of the first simulated video is displayed, and it can also be... Figure 5 The prompt N1 updates the frame number of the first simulated video. Upon detecting a trigger operation on the second display control, the frame following the current frame of the first simulated video is displayed. Figure 5 The prompt N1 updates the frame number of the first simulated video. Upon detecting a trigger operation on the third display control, the first simulated video is played or paused. This allows users to browse the first simulated video frame-by-frame using either the first or second display control. Combined with the play / pause function, key time frames can be precisely located, improving positioning accuracy to ±1 frame (approximately 0.1 ns of simulated time) compared to traditional continuous playback mode. This addresses the pain point of only being able to observe the overall trend but not capture instantaneous changes.

[0072] Upon detecting a resizing operation on the first simulated video, the display size of the first simulated video is zoomed in or out. This zooming operation can be confirmed by detecting mouse wheel scrolling. This resizing operation (zooming in / out) allows users to seamlessly switch between global observation and detailed local analysis. This multi-scale observation capability enables a single video to simultaneously meet the analytical needs of overall dynamics and local interactions, significantly reducing the need for user interface switching.

[0073] Upon detecting a trigger operation on the first export control, the file of the first simulated video can be exported for result circulation and reuse.

[0074] If a change in the frame number of the first simulated video is detected, the current frame number of the first simulated video is displayed in the first area. Specifically, this can be done within the specified area. Figure 5 The updated current frame number is displayed at position N1. This allows the current frame number to update dynamically as the first analog video plays, providing the user with a precise time reference.

[0075] like Figure 5As shown, the first results interface may also display a first statistical region, which may display a first results graph and a second results graph. The first results graph can be used to indicate the backbone root mean square deviation (RMSD) of the target receptor at different time frames, to illustrate the conformational stability of the target receptor in the time dimension. The second results graph can be used to indicate the residue root mean square fluctuation (RMSF) of the target receptor at different residues, to illustrate the flexible distribution of the target receptor in the spatial dimension.

[0076] Upon detecting that a first time frame has been determined from multiple time frames in the first result image based on a first selection operation, a first deviation indication message is displayed in the first result image, and / or the current frame of the first simulated video is adjusted to the first time frame. The first deviation indication message may include the first time frame and the root mean square deviation of the main chain of the target receptor at the first time frame. Assuming one frame corresponds to a simulated time of 0.1 ns, upon detecting a selection operation for a simulated time of 0.5 ns, the first time frame can be determined to be the 5th frame, thereby allowing the first deviation indication message to be displayed in the first result image, for example... Figure 6 The first deviation indication message can be displayed as "Time: 0.50ns, RMSD: 1.63 angstroms", and the 5th frame of the first analog video is displayed in the first region (see...). Figure 6 By interactively linking the statistical data (RMSD / RMSF) of receptor motion analysis with the dynamic trajectory video, the efficiency and depth of molecular dynamics results interpretation are significantly improved, solving the core pain point of data and phenomena disconnect in traditional analysis. The first results interface simultaneously displays the main chain RMSD and residue RMSF, forming a global-local complementary analysis system. When the user selects a specific time frame in the first results image, the first simulation video automatically jumps to the corresponding frame and displays the RMSD value at that time frame. This "click time frame → observe receptor changes" linkage mechanism allows researchers to quickly locate key events, significantly improving analysis efficiency compared to the traditional "switch file to view" mode.

[0077] If a target residue is detected as being identified from multiple residues in the second result graph according to the second selection operation, fluctuation indication information is displayed in the second result graph. The fluctuation indication information may include the ordinal number / serial number of the target residue and the root mean square fluctuation of the target receptor below the target residue. For example... Figure 7 If a selection operation targeting residue number 82 is detected, it can be shown in the second result figure. Figure 7The fluctuation information in the graph can be displayed, for example, as "Res.num: 82, RMSF: 1.70 Å". This way, when a user selects a specific target residue in the second result graph, they don't need to manually estimate values ​​by comparing the coordinate axes as in a traditional RMSF graph that only displays the curve trend. Instead, they can instantly see the fluctuation information, including the residue number and its corresponding RMSF value. This "select-feedback-location" interactive logic preserves the quantitative rigor of molecular dynamics data while allowing users to intuitively obtain information.

[0078] Now combined Figures 8 to 13 The present disclosure provides an illustrative description of the method for displaying ligand motility results according to embodiments thereof.

[0079] If a trigger action is detected targeting a newly created control on the homepage, a ligand simulation control can be displayed on the homepage (see [reference]). Figure 8 Upon detecting a trigger operation on the ligand simulation control, a second initial interface for performing simulated motion analysis of the ligand can be displayed (see [reference]). Figure 8 ).like Figure 8 As shown, the second initial interface may display a list of items. The list may display at least one optional item and related information, including but not limited to update time, item name, and the number of ligands contained in the item. If a target item is detected as determined from at least one optional item based on a third selection operation, at least one ligand from the target item is displayed. Specifically, if a target item is detected as determined from at least one optional item based on a third selection operation, the item containing the target item may be highlighted, for example... Figure 9 The selected target item "TYK2-16" is highlighted in bold, and the item display area can be shown in the second initial interface. For example... Figure 9 As shown, the project display area shows prompts for at least one ligand in the target project. The second initial interface may also display a selection control A5 and a confirmation control A6. Upon detecting a trigger action on the selection control, the corresponding option is displayed in the prompt information for each ligand in the project display area (see reference). Figure 9 Upon detecting a trigger action for a specific option, the ligand corresponding to the prompt information for that option is designated as the target ligand. The user can select the desired target ligand by clicking on each option individually. Upon detecting a trigger action for the confirmation control, the target ligand is determined. Upon detecting that a target ligand has been determined from at least one ligand based on a fourth selection action, the second input box T5 and the second activation control (see reference) are displayed. Figure 10The second input box is used to input the name of the ligand analysis task. Based on the detected input to the second input box, the determined second simulated input for the target ligand is displayed in the second initial interface. The second simulated input may include the ligand analysis task name and a structure file describing the target ligand. When the second start control is detected to be triggered, simulated motion analysis of the target ligand is performed based on the second simulated input.

[0080] In this way, by hierarchical selection and simplified parameter design, the operational complexity in multi-ligand scenarios is significantly reduced, while ensuring the accuracy and traceability of ligand simulation tasks, thus constructing an efficient and flexible entry point for ligand dynamics analysis. Users only need to input the ligand analysis task name as a parameter; non-essential parameters for ligand simulation (such as force field selection and simulation duration) can use the system default configuration. This is because, based on the common requirement of receptorless ligand simulation—in most scenarios, only the flexibility and conformational stability of the ligand itself need to be evaluated—the default parameters are sufficient to meet basic screening requirements. This design approach of "hierarchical screening - minimally invasive input - scenario adaptation" perfectly matches the "high throughput, low intervention" requirements of ligand dynamics analysis.

[0081] After completing the motion analysis task targeting the ligand, a second results interface can be displayed based on the ligand motion results. For example... Figure 11 As shown, the second result interface can display a second area, which can also display a fourth display control Q1, a fifth display control Q2, a sixth display control Q3, and a second export control Q4.

[0082] Upon detecting a trigger operation on the fourth display control, the frame preceding the current frame of the second simulated video is displayed. Figure 11 The prompt at B1 updates the frame number of the second simulated video. If a trigger operation on the fifth display control is detected, the frame following the current frame of the second simulated video is displayed. Figure 11 The prompt at B1 updates the frame number of the second simulated video. Upon detecting a trigger operation on the sixth display control, the second simulated video is played or paused. This allows users to browse the second simulated video frame-by-frame using the fourth or fifth display controls. Combined with the play / pause function, key time frames can be precisely located, improving positioning accuracy to ±1 frame (approximately 0.1 ns of simulated time) compared to traditional continuous playback mode. This solves the pain point of only being able to observe the overall trend but not capture instantaneous changes.

[0083] Upon detecting a resizing operation on the second simulated video, the display size of the second simulated video is zoomed in or out. This zooming operation can be confirmed by detecting mouse wheel scrolling. This resizing operation (zooming in / out) allows users to seamlessly switch between global observation and detailed local analysis. This multi-scale observation capability enables a single video to simultaneously meet the analytical needs of overall dynamics and local interactions, significantly reducing the need for user interface switching.

[0084] Upon detecting a trigger operation on the second export control, the file of the second simulated video is exported for result circulation and reuse.

[0085] If a change in the frame number of the second simulated video is detected, the current frame number of the second simulated video will be displayed in the second area. Specifically, this can be done within the specified area. Figure 11 The updated current frame number is displayed at point B1. This allows the current frame number to update dynamically as the second analog video plays, providing the user with a precise time reference.

[0086] like Figure 11 As shown, the second results interface can also display a ligand list and a second statistical region. The ligand list displays the target ligands. Each target ligand includes at least one ligand. Figure 11 As shown, the ligand list can display ligand cards for each ligand. For example, if the target ligands include ligand 1, ligand 2, ..., ligand N, the ligand list can display the ligand cards for ligand 1, ligand 2, ..., ligand N. The second statistical area can display a third result plot for the default displayed ligand. The third result plot for the default displayed ligand is used to indicate the root mean square deviation of the default displayed ligand at different time frames, where the default displayed ligand is one of the target ligands.

[0087] If a second time frame is determined from multiple time frames in the third result image based on a fifth selection operation, a second deviation warning message is displayed in the third result image, and / or the current frame of the second simulated video is adjusted to the second time frame. The second deviation warning message includes the root mean square deviation of the main chain of the ligand shown in the second time frame and the second simulated video. Assuming one frame corresponds to a 1 ns simulation time, if a selection operation for a 7 ns simulation time is detected, the second time frame can be determined to be the 7th frame, thus allowing the second deviation warning message to be displayed in the third result image, for example... Figure 12 The second deviation warning message can be displayed as "Time: 7.00ns, RMSD: 0.89 angstroms", and the 7th frame of the second analog video is displayed in the second area (see...). Figure 12In this way, when a user selects a specific time frame in the third result image, the second simulated video automatically jumps to the corresponding frame and displays the RMSD value for that time frame. This "click time frame → observe ligand changes" linkage mechanism enables researchers to quickly locate key events, significantly improving analysis efficiency compared to the traditional "switch file to view" mode.

[0088] like Figure 12 As shown, the ligand card displays a switch control C1 in addition to information such as the ligand's structural formula. When switch control C1 is in the "on" state (the specific graphic displayed can be flexibly set according to the actual situation, and this disclosure does not limit it), the second simulated video displayed in the second area is the video of the ligand corresponding to the "on" switch control C1. The selection operation of determining the first ligand from at least one ligand displayed in the ligand list can be achieved by the on / off state of the switch control in the ligand card. When it is detected that the first ligand has been determined from at least one ligand displayed in the ligand list according to the sixth selection operation, the second simulated video for the first ligand is displayed in the second area, and the third result graph for the first ligand is displayed in the second statistical area. The second simulated video for the first ligand is used to indicate the motion prediction process of the first ligand in the receptor-free state. The third result graph for the first ligand is used to indicate the root mean square deviation of the ligand at different time frames. For example, as shown... Figure 13 As shown, when control C1 in the ligand card of ligand A is triggered, ligand A can be identified as the first ligand. This allows the display of a second simulated video for ligand A in the second area and a third result image for ligand A in the second statistical area. This one-click switching of ligand videos significantly improves the efficiency of comparing multi-ligand dynamic characteristics, constructing a rapid evaluation system for ligand motion properties based on selection. When the user selects the first ligand from the ligand list through the sixth selection operation, the second area is updated in real-time with the receptor-free motion video of that ligand, without needing to restart the simulation or load a new interface, enabling rapid switching of multi-ligand dynamic characteristics.

[0089] This disclosure also provides a molecular motion visualization device, comprising: a first simulation module, configured to perform simulated motion analysis on the target receptor upon detecting a trigger operation of a first initiation control for a motion analysis task targeting the target receptor, thereby obtaining receptor motion results; a first display module, configured to display a first result interface based on the receptor motion results, the first result interface displaying a first area, the first area displaying a first simulated video for indicating the motion prediction process of the target receptor in a ligand-free state; a second simulation module, configured to perform simulated motion analysis on the target ligand upon detecting a trigger operation of a second initiation control for a motion analysis task targeting the target ligand, thereby obtaining ligand motion results; and a second display module, configured to display a second result interface based on the ligand motion results, the second result interface displaying a second area, the second area displaying a second simulated video for a default displayed ligand, the second simulated video for the default displayed ligand being used to indicate the motion prediction process of the default displayed ligand in a receptor-free state, the default displayed ligand being one of the target ligands.

[0090] In this way, by separating the motion analysis tasks of receptors and ligands and providing targeted visualization interfaces, the efficiency and intuitiveness of molecular dynamics research are significantly improved. Users can obtain motion simulation videos of receptors in the ligand-free state and specific ligands in the receptor-free state through independently triggered controls, realizing the accurate observation and display analysis of the motion characteristics of single components. By splitting the motion analysis of receptors and ligands into independent tasks, the interference of intermolecular interactions on the motion characteristics of single components in traditional composite simulations is avoided. This allows researchers to accurately observe the intrinsic motion patterns of receptors or specific ligands in isolated states, such as conformational changes of receptor proteins and flexible oscillations of ligand molecules, as well as other basic dynamic characteristics.

[0091] In one possible implementation, the device further includes a first input module, configured to: upon detecting a trigger operation on the receptor simulation control, display a first initial interface for performing simulated motion analysis on the receptor, the first initial interface displaying multiple first input boxes and a first start control, different first input boxes being used to input different first simulated inputs, the first simulated inputs including at least one of receptor analysis task name, a structural file recording a description of the target receptor, the target receptor name, and membrane receptor determination results; and, based on the detected input operations on each of the first input boxes, display the determined first simulated input for the target receptor on the first initial interface, so as to perform simulated motion analysis on the target receptor based on the first simulated input when the first start control is triggered.

[0092] In this way, by using structured parameter input and visualization guidance, the operational threshold for molecular dynamics analysis and exploration is significantly reduced, and the accuracy, ease of operation, and traceability of molecular motion simulation analysis are significantly improved, laying the foundation for the reliability of subsequent simulation analysis.

[0093] In one possible implementation, the first area further displays a first display control, a second display control, a third display control, and a first export control; wherein the device further includes a first adjustment module for performing at least one of the following operations: upon detecting a trigger operation on the first display control, displaying the frame preceding the current frame of the first simulated video; upon detecting a trigger operation on the second display control, displaying the frame following the current frame of the first simulated video; upon detecting a trigger operation on the third display control, playing or pausing the first simulated video; upon detecting a size adjustment operation on the first simulated video, enlarging or reducing the display size of the first simulated video; upon detecting a trigger operation on the first export control, exporting the file of the first simulated video; and upon detecting a change in the frame number in the first simulated video, displaying the current frame number of the first simulated video in the first area.

[0094] In this way, users can browse the first simulated video frame by frame using the first or second display control. With the play / pause function, key time frames can be accurately located, improving the positioning accuracy to ±1 frame (approximately 0.1 ns of simulated time) compared to the traditional continuous playback mode. This solves the pain point of only being able to observe the overall trend but not capture instantaneous changes. The size adjustment operation (zoom in / zoom out) allows users to seamlessly switch between global observation and local detail analysis. This multi-scale observation capability enables a single video to simultaneously meet the analysis needs of overall dynamics and local interactions, greatly reducing the user's interface switching operations. The current frame number is dynamically updated as the first simulated video plays, providing users with an accurate time reference system.

[0095] In one possible implementation, the first result interface further displays a first statistical region, which displays a first result graph and a second result graph. The first result graph indicates the root mean square deviation of the main chain of the target receptor at different time frames, and the second result graph indicates the root mean square fluctuation of the target receptor at different residues. The device further includes a first information display module, configured to perform at least one of the following operations: upon detecting that a first time frame has been determined from multiple time frames in the first result graph according to a first selection operation, displaying first deviation information in the first result graph, and / or adjusting the current frame of the first simulated video to the first time frame, wherein the first deviation information includes the first time frame and the root mean square deviation of the main chain of the target receptor at the first time frame; and upon detecting that a target residue has been determined from multiple residues in the second result graph according to a second selection operation, displaying fluctuation information in the second result graph, wherein the fluctuation information includes the sequence number of the target residue and the root mean square fluctuation of the target receptor at the target residue.

[0096] By interactively linking the statistical data (RMSD / RMSF) of receptor motion analysis with the dynamic trajectory video, the efficiency and depth of molecular dynamics results interpretation are significantly improved, solving the core pain point of data and phenomena disconnect in traditional analysis. The first results interface simultaneously displays the main chain RMSD and residue RMSF, forming a global-local complementary analysis system. When the user selects a specific time frame in the first results image, the first simulation video automatically jumps to the corresponding frame and displays the RMSD value at that time frame. This "click time frame → observe receptor changes" linkage mechanism allows researchers to quickly locate key events, significantly improving analysis efficiency compared to the traditional "switch file to view" mode. Thus, when the user selects a specific target residue in the second results image, the user does not need to manually compare the coordinate axis to estimate the value as in the traditional RMSF image that only displays the curve trend. The fluctuation prompt information, including the residue number and the corresponding RMSF value, is displayed immediately. This "click-feedback-location" interactive logic retains the quantitative rigor of molecular dynamics data while allowing users to intuitively obtain information.

[0097] In one possible implementation, the device further includes a second input module for: upon detecting a trigger operation on a ligand simulation control, displaying a second initial interface for performing simulated motion analysis on the ligand, the second initial interface displaying at least one optional item; upon detecting that a target item has been determined from the at least one optional item according to a third selection operation, displaying at least one ligand from the target item; upon detecting that the target ligand has been determined from the at least one ligand according to a fourth selection operation, displaying a second input box and a second start control, the second input box being used to input a ligand analysis task name; and, based on a detected input operation on the second input box, displaying a determined second simulated input for the target ligand in the second initial interface, so as to perform simulated motion analysis on the target ligand based on the second simulated input when the second start control is triggered.

[0098] In this way, by hierarchical selection and simplified parameter design, the operational complexity in multi-ligand scenarios is significantly reduced, while ensuring the accuracy and traceability of ligand simulation tasks, thus constructing an efficient and flexible entry point for ligand dynamics analysis. Users only need to input the ligand analysis task name as a parameter; non-essential parameters for ligand simulation (such as force field selection and simulation duration) can use the system default configuration. This is because, based on the common requirement of receptorless ligand simulation—in most scenarios, only the flexibility and conformational stability of the ligand itself need to be evaluated—the default parameters are sufficient to meet basic screening requirements. This design approach of "hierarchical screening - minimally invasive input - scenario adaptation" perfectly matches the "high throughput, low intervention" requirements of ligand dynamics analysis.

[0099] In one possible implementation, the second result interface further displays a ligand list and a second statistical region. The ligand list displays the target ligand, which includes at least one ligand. The second statistical region displays a third result graph for the default displayed ligand, indicating the root mean square deviation of the default displayed ligand at different time frames. The device further includes a second information display module for performing at least one of the following operations: upon detecting that a second time frame has been determined from multiple time frames in the third result graph according to a fifth selection operation, displaying a second deviation prompt message in the third result graph, and / or, indicating the location of the second simulated video. The current frame is adjusted to the second time frame. The second deviation prompt information includes the root mean square deviation of the main chain of the ligand shown in the second time frame and the second simulated video. When it is detected that a first ligand is determined from at least one ligand displayed in the ligand list according to the sixth selection operation, a second simulated video for the first ligand is displayed in the second region, and a third result graph for the first ligand is displayed in the second statistical region. The second simulated video for the first ligand is used to indicate the motion prediction process of the first ligand in the receptor-free state, and the third result graph for the first ligand is used to indicate the root mean square deviation of the ligand in different time frames.

[0100] In this way, when a user selects a specific time frame in the third result image, the second simulation video automatically jumps to the corresponding frame and displays the RMSD value of that time frame. This linkage mechanism of "clicking the time frame → observing ligand changes" enables researchers to quickly locate key events, significantly improving analysis efficiency compared to the traditional "switching files to view" mode. The design of switching ligand videos with one click significantly improves the comparison efficiency of multi-ligand dynamic characteristics, and constructs a rapid evaluation system for ligand motion characteristics that is visible upon selection. When the user selects the first ligand from the ligand list through the sixth selection operation, the second area is updated in real time to the receptor-free state motion video of that ligand, without the need to restart the simulation or load a new interface, enabling rapid switching of multi-ligand dynamic characteristics.

[0101] In one possible implementation, the second area further displays a fourth display control, a fifth display control, a sixth display control, and a second export control; wherein the device further includes a second adjustment module for performing at least one of the following operations: upon detecting a trigger operation on the fourth display control, displaying the frame preceding the current frame of the second simulated video; upon detecting a trigger operation on the fifth display control, displaying the frame following the current frame of the second simulated video; upon detecting a trigger operation on the sixth display control, playing or pausing the second simulated video; upon detecting a size adjustment operation on the second simulated video, enlarging or reducing the display size of the second simulated video; upon detecting a trigger operation on the second export control, exporting the file of the second simulated video; and upon detecting a change in the frame number in the second simulated video, displaying the current frame number of the second simulated video in the second area.

[0102] In this way, users can browse the second simulated video frame by frame using the fourth or fifth display control. With the play / pause function, key time frames can be accurately located, improving the positioning accuracy to ±1 frame (approximately 0.1 ns of simulated time) compared to the traditional continuous playback mode. This solves the pain point of only being able to observe the overall trend but not capture instantaneous changes. The size adjustment operation (zoom in / zoom out) allows users to seamlessly switch between global observation and local detail analysis. This multi-scale observation capability enables a single video to simultaneously meet the analysis needs of overall dynamics and local interactions, greatly reducing the user's interface switching operations. The current frame number is dynamically updated as the second simulated video plays, providing users with an accurate time reference system.

[0103] In some embodiments, the functions or modules of the apparatus provided in this disclosure can be used to perform the methods described in the above method embodiments. The specific implementation can be referred to the description of the above method embodiments, and for the sake of brevity, it will not be repeated here.

[0104] This disclosure also provides a demonstration device, including a memory, a processor, and a computer program stored in the memory, wherein the processor executes the computer program to implement the steps of the above method.

[0105] This disclosure also provides a non-volatile computer-readable storage medium storing a computer program thereon, which, when executed by a processor, implements the steps of the above-described method.

[0106] This disclosure also provides a computer program product, including a computer program or a non-volatile computer-readable storage medium carrying the computer program, wherein the computer program, when executed by a processor, implements the steps of the above method.

[0107] Figure 14 A block diagram of an embodiment of the present disclosure is shown. For example, device 1900 may be provided as a server or terminal device. (Refer to...) Figure 14 The apparatus 1900 includes a processing component 1922, which further includes one or more processors, and memory resources represented by memory 1932 for storing instructions, such as application programs, that can be executed by the processing component 1922. The application programs stored in memory 1932 may include one or more modules, each corresponding to a set of instructions. Furthermore, the processing component 1922 is configured to execute instructions to perform the methods described above.

[0108] Device 1900 may also include a power supply component 1926 configured to perform power management of device 1900, a wired or wireless network interface 1950 configured to connect device 1900 to a network, and an input / output interface 1958 (I / O interface). Device 1900 can operate on an operating system, such as Windows Server, stored in memory 1932. TM macOS X TM Unix TM Linux TM FreeBSD TM Or similar.

[0109] In an exemplary embodiment, a non-volatile computer-readable storage medium is also provided, such as a memory 1932 including computer program instructions that can be executed by a processing component 1922 of the device 1900 to perform the above-described method.

[0110] Computer-readable storage media can be tangible devices capable of holding and storing programs / instructions used by instruction execution devices. Computer-readable storage media can be, for example—but not limited to—electrical storage devices, magnetic storage devices, optical storage devices, electromagnetic storage devices, semiconductor storage devices, or any suitable combination of the foregoing. More specific examples (a non-exhaustive list) of computer-readable storage media include: portable computer disks, hard disks, random access memory (RAM), read-only memory (ROM), erasable programmable read-only memory (EPROM or flash memory), static random access memory (SRAM), portable compact disc read-only memory (CD-ROM), digital multifunction disc (DVD), memory sticks, floppy disks, mechanical encoding devices, such as punch cards or recessed protrusions storing instructions thereon, and any suitable combination of the foregoing. The computer-readable storage media used herein are not to be construed as transient signals themselves, such as radio waves or other freely propagating electromagnetic waves, electromagnetic waves propagating through waveguides or other transmission media (e.g., light pulses through fiber optic cables), or electrical signals transmitted through wires.

[0111] The computer program (or computer-readable program instructions) described herein can be downloaded from a computer-readable storage medium to various computing / processing devices, or downloaded via a network, such as the Internet, local area network, wide area network, and / or wireless network, to an external computer or external storage device. The network may include copper transmission cables, fiber optic transmission, wireless transmission, routers, firewalls, switches, gateway computers, and / or edge servers. A network adapter card or network interface in each computing / processing device receives the computer-readable program instructions from the network and forwards them to the computer-readable storage medium in the respective computing / processing device.

[0112] The computer program (or computer program instructions) used to perform the operations of this disclosure may be assembly instructions, instruction set architecture (ISA) instructions, machine instructions, machine-dependent instructions, microcode, firmware instructions, state setting data, or source code or object code written in any combination of one or more programming languages, including object-oriented programming languages ​​such as Smalltalk, C++, etc., and conventional procedural programming languages ​​such as the "C" language or similar programming languages. The computer-readable program instructions may execute entirely on the user's computer, partially on the user's computer, as a standalone software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In cases involving a remote computer, the remote computer may be connected to the user's computer via any type of network—including a local area network (LAN) or a wide area network (WAN)—or may be connected to an external computer (e.g., via the Internet using an Internet service provider). In some embodiments, electronic circuitry, such as programmable logic circuitry, field-programmable gate arrays (FPGAs), or programmable logic arrays (PLAs), is personalized by utilizing state information from the computer-readable program instructions to implement various aspects of this disclosure.

[0113] Various aspects of this disclosure are described herein with reference to flowchart illustrations and / or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of this disclosure. It should be understood that each block of the flowchart illustrations and / or block diagrams, and combinations of blocks in the flowchart illustrations and / or block diagrams, can be implemented by computer-readable program instructions.

[0114] These computer-readable program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, or other programmable data processing apparatus to produce a machine such that, when executed by the processor of the computer or other programmable data processing apparatus, they create means for implementing the functions / actions specified in one or more blocks of the flowchart and / or block diagram. These computer-readable program instructions can also be stored in a computer-readable storage medium that causes a computer, programmable data processing apparatus, and / or other device to operate in a particular manner; thus, the computer-readable medium storing the instructions comprises an article of manufacture that includes instructions for implementing aspects of the functions / actions specified in one or more blocks of the flowchart and / or block diagram.

[0115] Computer-readable program instructions may also be loaded onto a computer, other programmable data processing apparatus, or other device to cause a series of operational steps to be performed on the computer, other programmable data processing apparatus, or other device to produce a computer-implemented process, thereby causing the instructions executed on the computer, other programmable data processing apparatus, or other device to perform the functions / actions specified in one or more boxes of a flowchart and / or block diagram.

[0116] The flowcharts and block diagrams in the accompanying drawings illustrate the architecture, functionality, and operation of possible implementations of systems, methods, and computer program products according to various embodiments of the present disclosure. In this regard, each block in a flowchart or block diagram may represent a module, segment, or portion of an instruction containing one or more executable instructions for implementing a specified logical function. In some alternative implementations, the functions marked in the blocks may occur in a different order than those shown in the drawings. For example, two consecutive blocks may actually be executed substantially in parallel, and they may sometimes be executed in reverse order, depending on the functions involved. It should also be noted that each block in the block diagrams and / or flowcharts, and combinations of blocks in the block diagrams and / or flowcharts, may be implemented using a dedicated hardware-based system that performs the specified function or action, or using a combination of dedicated hardware and computer instructions.

[0117] The various embodiments of this disclosure have been described above. These descriptions are exemplary and not exhaustive, nor are they limited to the disclosed embodiments. Many modifications and variations will be apparent to those skilled in the art without departing from the scope and spirit of the described embodiments. The terminology used herein is chosen to best explain the principles, practical application, or technical improvements to the embodiments in the market, or to enable others skilled in the art to understand the embodiments disclosed herein.

Claims

1. A method for demonstrating molecular motion, characterized in that, The method includes: Upon detecting a trigger operation of a first initiation control for a motion analysis task targeting a target receptor, simulated motion analysis is performed on the target receptor to obtain receptor motion results; based on the receptor motion results, a first results interface is displayed, the first results interface displaying a first area, the first area displaying a first simulated video for indicating the motion prediction process of the target receptor in a ligand-free state; and... Upon detecting the triggering operation of the second initiation control for the motion analysis task targeting the target ligand, a simulated motion analysis is performed on the target ligand to obtain ligand motion results. Based on the ligand motion results, a second result interface is displayed. The second result interface displays a second area, which displays a second simulated video for the default displayed ligand. The second simulated video for the default displayed ligand is used to indicate the motion prediction process of the default displayed ligand in a receptor-free state. The default displayed ligand is one of the target ligands.

2. The method according to claim 1, characterized in that, The method further includes: Upon detecting a trigger operation on the receptor simulation control, a first initial interface for performing simulated motion analysis on the receptor is displayed. The first initial interface displays multiple first input boxes and the first start control. Different first input boxes are used to input different first simulation inputs. The first simulation inputs include at least one of the following: receptor analysis task name, a structural file describing the target receptor, the target receptor name, and membrane receptor judgment results. Based on the detected input operations for each of the first input boxes, the determined first simulated input for the target receptor is displayed in the first initial interface, so as to perform simulated motion analysis for the target receptor based on the first simulated input when the first start control is triggered.

3. The method according to claim 1 or 2, characterized in that, The first area also displays a first display control, a second display control, a third display control, and a first export control; wherein, the method further includes at least one of the following operations: If a trigger operation is detected for the first display control, the frame preceding the current frame of the first simulated video is displayed; If a trigger operation is detected for the second display control, the frame following the current frame of the first simulated video is displayed; If a trigger operation is detected for the third display control, the first simulated video is played or paused; If a size adjustment operation is detected for the first simulated video, the display size of the first simulated video is enlarged or reduced; Upon detecting a trigger operation on the first export control, export the file of the first simulated video; If a change in the number of frames in the first simulated video is detected, the current frame number of the first simulated video is displayed in the first area.

4. The method according to any one of claims 1 to 3, characterized in that, The first result interface also displays a first statistical region, which displays a first result graph and a second result graph. The first result graph is used to indicate the root mean square deviation of the main chain of the target receptor at different time frames, and the second result graph is used to indicate the root mean square fluctuation of the target receptor at different residues. The method further includes at least one of the following operations: If it is detected that a first time frame is determined from multiple time frames in the first result image according to the first selection operation, a first deviation prompt information is displayed in the first result image, and / or the current frame of the first simulated video is adjusted to the first time frame, wherein the first deviation prompt information includes the first time frame and the root mean square deviation of the main chain of the target receptor in the first time frame; If a target residue is detected from multiple residues in the second result graph according to the second selection operation, fluctuation indication information is displayed in the second result graph, the fluctuation indication information including the sequence number of the target residue and the root mean square fluctuation of the target receptor residue below the target residue.

5. The method according to any one of claims 1 to 4, characterized in that, The method further includes: Upon detecting a trigger operation on the ligand simulation control, a second initial interface for performing simulated motion analysis on the ligand is displayed, the second initial interface displaying at least one optional item; If a target item is detected from the at least one optional item according to the third selection operation, at least one ligand in the target item is displayed; If the target ligand is determined from the at least one ligand according to the fourth selection operation, a second input box and a second start control are displayed, the second input box being used to input the ligand analysis task name; Based on the detected input operation to the second input box, the determined second simulated input for the target ligand is displayed in the second initial interface, so as to perform simulated motion analysis of the target ligand based on the second simulated input when the second start control is triggered.

6. The method according to any one of claims 1 to 5, characterized in that, The second results interface also displays a ligand list and a second statistical region. The ligand list displays the target ligand, which includes at least one ligand. The second statistical region displays a third results graph for the default displayed ligand, which indicates the root mean square deviation of the ligand at different time frames. The method further includes at least one of the following operations: If it is detected that a second time frame is determined from multiple time frames in the third result graph according to the fifth selection operation, a second deviation prompt message is displayed in the third result graph, and / or the current frame of the second simulated video is adjusted to the second time frame, the second deviation prompt message including the second time frame and the root mean square deviation of the main chain of the ligand shown in the second simulated video at the second time frame; Upon detecting that a first ligand is determined from at least one ligand displayed in the ligand list according to the sixth selection operation, a second simulated video for the first ligand is displayed in the second region, and a third result graph for the first ligand is displayed in the second statistical region. The second simulated video for the first ligand is used to indicate the motion prediction process of the first ligand in a receptor-free state, and the third result graph for the first ligand is used to indicate the root mean square deviation of the ligand at different time frames.

7. The method according to any one of claims 1 to 6, characterized in that, The second area also displays a fourth display control, a fifth display control, a sixth display control, and a second export control; wherein, the method further includes at least one of the following operations: If a trigger operation is detected for the fourth display control, the frame preceding the current frame of the second simulated video is displayed; If a trigger operation is detected for the fifth display control, the frame following the current frame of the second simulated video is displayed; If a trigger operation is detected for the sixth display control, play or pause the second simulated video; If a size adjustment operation is detected for the second simulated video, the display size of the second simulated video is enlarged or reduced; Upon detecting a trigger operation on the second export control, export the file of the second simulated video; If a change in the frame number of the second simulated video is detected, the current frame number of the second simulated video is displayed in the second area.

8. A device for demonstrating molecular motion, characterized in that, The device includes: The first simulation module is used to perform simulated motion analysis on the target receptor and obtain receptor motion results when a trigger operation of the first start control for the motion analysis task on the target receptor is detected. The first display module is used to display a first result interface based on the receptor motion result. The first result interface displays a first area, and the first area displays a first simulated video for indicating the motion prediction process of the target receptor in a ligand-free state. The second simulation module is used to perform simulated motion analysis on the target ligand and obtain ligand motion results when the trigger operation of the second start control for the motion analysis task for the target ligand is detected. The second display module is used to display a second result interface based on the ligand motion result. The second result interface displays a second area, and the second area displays a second simulated video for the default displayed ligand. The second simulated video for the default displayed ligand is used to indicate the motion prediction process of the default displayed ligand in a receptor-free state. The default displayed ligand is one of the target ligands.

9. A device for demonstrating molecular motion, comprising a memory, a processor, and a computer program stored in the memory, characterized in that, The processor executes the computer program to implement the steps of the method according to any one of claims 1 to 7.

10. A non-volatile computer-readable storage medium having a computer program stored thereon, characterized in that, When the computer program is executed by a processor, it implements the steps of the method according to any one of claims 1 to 7.

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