25 results about "Molecular motion" patented technology

The training method of the molecular characterization information generation model comprises the following steps: acquiring first molecular information of a target molecule; performing diffusion processing to obtain second molecular information; determining real trajectory information of the target molecule; taking the second molecular information as input of a target neural network model, and outputting molecular characterization information; according to the molecular characterization information, track information is really simulated; determining a first loss value according to the difference between the real trajectory information and the simulated trajectory information; determining first comparison information and second comparison information according to the molecular characterization information; performing comparative learning by taking the first comparison information as a positive sample and the second comparison information as a negative sample, and determining a second loss value; and performing iterative training according to the first loss value and the second loss value to obtain a molecular characterization information generation model. In the training process, the comparison change of the molecular motion trail and the molecular structures at different moments is considered, so that the molecular characterization information has rich molecular information and can be used for various downstream tasks.

The present invention discloses a method, device, terminal and storage medium for generating molecular motion trajectories, and relates to drug discovery technology. The method comprises: using a pre-trained generative model, generating the atomic coordinate information of several subsequent frames frame by frame for the atomic category sequence of the target protein-ligand complex and the atomic coordinate information of the first frame; the pre-trained generative model is trained based on the escape trajectory of an existing protein-ligand complex; and generating the molecular motion trajectory of the target protein-ligand complex according to the atomic category sequence of the target protein-ligand complex and the atomic coordinate information of all frames. The present invention simulates the molecular motion trajectory by adopting a paradigm of generating coordinates frame by frame by a generative model, and learns the inter-frame coordinate evolution law of the ligand in the process of escaping the protein pocket through the existing escape trajectory. In the inference stage, it is only necessary to input the atomic category sequence and the atomic coordinate information of the initial state of the first frame, and the atomic coordinate information of the subsequent frames can be iteratively generated quickly and accurately.

Systems and methods for high throughput single molecule tracking within living cells receive a sequence of images of visualized molecular motion. Molecules across the image are linked. Possible trajectories and associated probabilities for each molecule are generated using a variational Bayesian optimization algorithm and based on the links. Data characterizing the generated possible trajectories and their associated probabilities are provided to the consumer application or process.

The utility model relates to the technical field of molecular motion analysis, in particular to a device for analyzing active multi-branched chain molecular motion, which comprises a base, a side plate and a pulse excitation type analysis component, the pulse excitation type analysis component comprises an excitation matrix, a placement table, a partition plate and a recording analysis module, the side plate is fixedly connected with the base and is positioned on one side above the base, and the placement table is positioned on the other side above the base. The excitation matrix is detachably connected with the base and located above the base, the placement table is fixedly connected with the base and located in the middle of the upper portion of the base, the partition plate is fixedly connected with the base and located above the base, and the recording and analyzing module is fixedly connected with the base and located above the base. Therefore, the problems that the traditional means have the defects of low detection precision, poor data real-time performance, incapability of analyzing the motion trail in all directions and the like and seriously restricts the in-depth research on the special molecules can be effectively solved.

A method for evaluating stability of a corrosion-resistant material. The method is implemented by means of a damped Schrödinger equation transformed on the basis of a Mathieu equation. The damped Schrödinger equation transformed on the basis of a Mathieu equation is: equation (1), wherein ψ the molecular motion state of the corrosion-resistant material, formula (2), formula (3), formula (4), the second term c of the equation is a "spatial damping" term, and on the basis of various properties of the corrosion-resistant material, h is a reduced Planck constant, m is the mass of a particle, Ko is a wave number, and Vo is a constant term, so that parameters a and b are calculated. Therefore, the stability of the material can be evaluated.

The invention discloses a shear flow simulation method based on molecular dynamics, and relates to the technical field of computational fluid mechanics and molecular simulation. The method comprises the following steps: determining a target fluid; a non-equilibrium molecular dynamics core framework is constructed, and molecular motion is simulated according to a multi-scale coupling strategy and a parallel optimization algorithm; the unbalanced molecular dynamics core framework is composed of an MARTINI coarse graining model, a boundary driven shearing algorithm and an SLLOD algorithm; collecting related parameters of the molecular motion, and inputting the related parameters into a slip length prediction model for processing to obtain a slip simulation value of the target fluid; wherein the slip length prediction model is constructed according to the quantitative relation between the slip length and the wall surface wettability and the shear rate. The simulation efficiency can be improved.

The embodiment of the invention provides a molecular motion automatic test method and device, computer equipment and a storage medium, and the method comprises the steps: taking a system, a force field, a ensemble and a temperature control algorithm in a molecular motion test as first keywords, combining the first keywords according to different test scenes, and obtaining a first combined keyword; obtaining a second keyword in the test file, and combining the second keyword to obtain a second combined keyword; determining a test fixture matched with the second combined keyword and a target combined keyword; determining a preset directory file name and a test jacket name according to the target combined keyword; determining a test case according to a preset directory file name; the regression test is carried out according to the test fixture, the test case and the test jacket corresponding to the keywords after the second combination, whether the regression test passes or not is judged, the test case and the test fixture corresponding to each test scene can be obtained without modifying program codes, and the high efficiency and the stability of the test can be ensured.

Systems and methods for high throughput single molecule tracking within living cells receive a sequence of images of visualized molecular motion. Molecules across the image are linked. Possible trajectories and their correlation probabilities for each molecule are generated using a variational Bayesian optimization algorithm and based on the links. Data characterizing the generated possible trajectories and their associated probabilities are provided to the consumer application or process.

This invention relates to the field of combustion dynamics technology, and provides a method for modeling the combustion dynamics of nano-aluminum particles based on molecular reaction dynamics. The method includes: S1 constructing a nano-aluminum particle model; S2 establishing an oxidation combustion reaction system; S3 analyzing molecular trajectories; S4 extracting reaction paths; S5 determining gas-phase reaction kinetic parameters; S6 determining surface reaction kinetic parameters; S7 constructing a heterogeneous combustion kinetic mechanism; and S8 verifying and outputting simulation results. This invention directly extracts reaction paths through molecular dynamic trajectories in the reaction force field, reducing the subjectivity of relying entirely on artificially preset elementary reactions. It supplements key gas-phase and surface reaction parameters through quantum chemical calculations and density functional theory calculations, improving the physicochemical basis of the mechanism parameters. By coupling gas-phase and surface reactions into a heterogeneous combustion kinetic mechanism, it more completely describes the structural evolution process of aluminum nanoparticles from melting, rapid oxidation, partial oxidation to equilibrium.

The invention discloses a molecular motion trail generation method and device, a terminal and a storage medium, and relates to a drug discovery technology. The method comprises the following steps: generating atomic coordinate information of a plurality of subsequent frames frame by frame according to an atomic category sequence of a target protein-ligand compound and atomic coordinate information of a first frame through a pre-trained generation model; the pre-trained generation model is obtained by training based on the escape trajectory of the existing protein-ligand compound; and according to the atom category sequence of the target protein-ligand compound and the atom coordinate information of all frames, generating a molecular movement track of the target protein-ligand compound. According to the method, a normal form of generating coordinates frame by frame is adopted to simulate a molecular motion track, and an inter-frame coordinate evolution rule of a ligand in an escape protein pocket process is learned through an existing escape track. In the reasoning stage, the atomic coordinate information of the subsequent frames can be rapidly and accurately iteratively generated only by inputting the atomic category sequence and the atomic coordinate information of the initial state of the first frame.

The invention relates to the technical field of a cesium feed-in system in a magnetic confinement nuclear fusion negative neutral beam system, in particular to an optimization method for DSMC numerical simulation of a cesium feed-in system based on CUDA parallel. According to the technical scheme, the method comprises the following steps: setting a molecular initial state at a host end, and preparing initial conditions for analog computation; allocating a memory space for the molecular array and the related data structure at the equipment end; molecular motion is calculated in parallel through a GPU at an equipment end, and collision between molecules and a wall surface is processed. According to the method, the simulation efficiency is improved to the minute level through a CUDA parallel computing architecture, a grid-based molecular index and memory access mechanism is optimized, the statistical reliability is guaranteed by adopting a thread-independent random number generator, near-vacuum molecular index is accurately restored by means of a decoupled physical model, and the statistical reliability is improved. Therefore, an efficient and practical analysis tool is provided for cesium feed-in system engineering design on the premise that the numerical precision is guaranteed.

An antibody dynamic structural characterization analysis device is provided that enables analysis without averaging the motion of residues. In the antibody dynamic structural characterization analysis device 1, the molecular motion calculation processing unit 29 obtains multiple snapshots of the antibody to be analyzed through, for example, molecular dynamics calculations. The R-plotting processing unit 31 generates a Laplace plot of the nth residue of the antibody to be analyzed, and obtains the dihedral angle and ψ of the nth residue in each snapshot. The set variable calculation processing unit 35 calculates the dihedral angle and ψ of the nth residue in each snapshot and compares it with the dihedral angle reference value of the nth residue. 0 n and ψ 0 n The value of the set variable is generated based on the distance. If the proportion of set variables whose values ​​are in the region exceeding the running analysis baseline value among the set variables of the nth residue in all snapshots exceeds the proportional baseline value, the running analysis processing unit 39 determines that the nth residue is a deviated residue.

The present invention relates to method for decreasing temperature of a sample, in particular a method for ultra-rapid cryofixation of a sample for time and spatially resolved microscopic measurements as well as a device for ultra-rapid cryofixation of a sample at any particular time point of interest on a microscope. Said method and device are particularly useful for studying native molecular organization as well as (bio)chemical reactions within living cells with spatial and spectroscopic resolution beyond the fundamental limits caused by molecular motion at positive Celsius temperatures.

The invention discloses a design and preparation method of a series of D-A type organic polymer materials and photo-thermal performance research of the D-A type organic polymer materials. The three synthesized polymer photo-thermal materials are all prepared by taking [1, 2, 5] thiadiazole [3, 4-g] quinoxaline-6, 7-dicarboxylate (BTQ) as acceptors and adopting three donor groups with different conjugation degrees, and charge transfer in molecules is enhanced by introducing BTQ strong electron-withdrawing acceptor groups, so that red shift of an absorption spectrum is promoted. Secondly, after long-chain alkyl is introduced into a D-A main chain, a larger intramolecular rotation space is provided for the polymer, so that non-radiative transition is enhanced, and the photothermal conversion efficiency is improved. In addition, by comparing the photo-thermal properties of the three, the interaction mechanism of conjugate extension and molecular movement is explored. The D-A type organic photo-thermal material with excellent solar spectrum matching characteristic and high non-radiation decay capability is finally developed, and the D-A type organic photo-thermal material has important scientific significance and application value in the photo-thermal field.

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.

Systems and methods for molecular structure generation and conformer elaboration, in which natural physical molecular movements can be combined with a molecular force field that constrains those movements, to rapidly produce conformational variants with relatively low energy. Construction and energy minimization of initial and subsequent 3D molecular models using force field parameters, are combined with alteration of the molecular model using biophysical transformations, to generate one or more conformations thereof. The biophysical transformations each include natural physical movements of parts of the molecule, such as rotation of atoms or bonds about a selected axis in the 3D molecular model. The selected axis can define ring components, selected bonds within a macrocyclic ring, selected bonds joining substituents or other portions of the molecule, or axes or lines defining one or more geometric features of the molecular model. Once altered using biophysical transformations, the 3D molecular model can also have energy minimization performed with respect to a molecular force field model. A subset of the generated conformers can be collected, compressed from time to time, and selected for output.

This invention discloses a method, apparatus, device, and computer-readable storage medium for predicting the boiling point of a working fluid, belonging to the field of cheminformatics technology. First, for any type of constituent molecules of the liquid-cooled working fluid to be tested, a molecular structure model of the constituent molecules is established. Then, based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model (used to contain the condensed phase of the liquid-cooled working fluid to be tested) is determined. Next, according to the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid-cooled working fluid to be tested at multiple preset temperatures is determined using molecular dynamics methods. Finally, the boiling point of the liquid-cooled medium to be tested can be predicted based on the equilibrium gas phase pressure at multiple preset temperatures. Because it realistically simulates the molecular motion of the liquid-cooled working fluid during vaporization, it can accurately predict the boiling point of the liquid-cooled working fluid. Furthermore, the simulation process based on the simulation box structure model is characterized by high efficiency and low cost.

The invention discloses a reservoir post-fracturing yield prediction method based on microcosmic gas-water competitive adsorption, and relates to the technical field of coal bed gas development, the method comprises the following steps: constructing a coal rock pore structure three-dimensional model and a molecular model of three molecules, and establishing a molecular simulation system; based on the giant regular Monte Carlo principle, carrying out molecular dynamics simulation on the molecular simulation system, solving a molecular motion equation, and determining microscopic characteristic parameters of methane gas; the method comprises the following steps: determining a simulated predicted value of methane gas yield based on a coal rock pore structure three-dimensional model and microscopic characteristic parameters, optimizing a molecular simulation system based on the simulated predicted value, constructing a multi-factor response curved surface model, and constructing a yield prediction coupling model based on the optimized molecular simulation system and the multi-factor response curved surface model. And predicting the yield of the methane gas. According to the method, efficient and accurate prediction of the methane gas output rule in the high-temperature and high-pressure in-situ environment after hydraulic fracturing is achieved.

The application discloses a kind of liquid drop surface water vapor molecule mass and heat adsorption coefficient calculation method, it is related to heat and mass transfer field, comprising: constructing molecular dynamics model, including single water molecule, single succinic acid molecule and multiple water molecules and multiple succinic acid droplet model of molecule;Based on the NVT ensemble balance simulation of liquid drop to Lammps, output result file;Based on result file, the isometric radius of liquid drop is calculated;According to droplet centroid, molecular average diameter, force field cutoff radius and isometric radius, the simulation system is partitioned along the radial direction with droplet centroid as origin;Water molecule trajectory analysis, and then the mass and heat adsorption coefficient is calculated.The application obtains all molecular motion trajectories after liquid drop equilibrium using molecular dynamics simulation method, divides liquid drop and surrounding space into different regions along radial direction, labels all molecules and carries out trajectory analysis, and quantitatively obtains the evolution mechanism of liquid drop surface mass and heat adsorption coefficient from molecular level, which is more reasonable and more accurate than empirical result.

The invention discloses a method for observing the directional motion of a molecular machine based on a microfluidic technology, which monitors and analyzes the overall migration direction of sandwich type metalloporphyrin molecules in real time through the characteristics of time-space conversion of the microfluidic technology, and reveals the influence of protonic acid induced rotation acceleration on the motion mode of the sandwich type metalloporphyrin molecules. Results show that the chemotactic movement of sandwich type metalloporphyrin molecules is quicker and more efficient due to rotation acceleration induced by protonic acid. The method is suitable for application of various sandwich-type metalloporphyrin molecules in the field of biological science, and valuable reference is provided for research in related fields.

The invention discloses a high-water-resistance starch film temperature gradient film forming process, and belongs to the field of high polymer materials, and the film forming process comprises the following specific steps: I, selecting corresponding raw materials, sequentially adding the raw materials into deionized water to prepare a mixed solution, and then pretreating the prepared mixed solution; iI, placing the treated mixed solution in a low-temperature environment so as to regulate and control the molecular movement ability and construct a stable preliminary network skeleton; iII, raising the temperature of the low-temperature environment, and directionally regulating and controlling the crystallization behavior of the mixed solution to form a composite crystal structure; the water resistance and flexibility of the starch film can be improved, film body thermal stress cracking or layering embrittlement caused by temperature shock are effectively avoided, the film body structural integrity is guaranteed, the starch film forming effect is optimized, and the product batch stability is improved.

The present invention discloses a kind of high-efficiency electrochemical DNA sensor and its preparation and application, belong to the field of electrochemical biosensor technology, by introducing freeze-thaw technology, effectively accelerates the molecular motion and collision frequency during HCR process, thereby significantly shortening the reaction time, so that the whole detection process can be completed within 30 minutes, target miR-21 is combined with capture probe to trigger HCR process, generate long-chain DNA polymer and greatly amplify the detection signal, introduce methylene blue as electrochemical label, utilize its redox reaction on electrode surface to produce measurable electrical signal, realize rapid and sensitive quantitative detection of miR-21. The method shows excellent linearity and sensitivity in the extremely low concentration range of 1×10-9M~2.5×10-14M, with a detection limit as low as 1.0×10-14M, easy to operate, good reproducibility, and provides a new approach for the clinical detection of miR-21, with broad application prospects.

The invention relates to a molecular dynamics simulation method for constructing a vitrification-like epoxy resin dynamic crosslinking model, and belongs to the technical field of vitrification-like epoxy resin simulation. Epoxy resin and a cross-linking agent are subjected to a dynamic bond exchange reaction to construct a dynamic cross-linking model, and a molecular dynamics simulation test is adopted to replace a traditional experimental process, so that the defect that an experiment captures molecular movement on a microscale is overcome. According to the method, the crosslinking degree of chemical crosslinking and the reaction times of dynamic crosslinking can be flexibly controlled through molecular dynamics simulation, so that the microscopic mechanism and the thermodynamic property of the glass-like epoxy resin can be deeply researched, and a research framework is provided for optimizing the microstructure and the self-repairing property of the glass-like epoxy resin.

The present invention provides a fluorinated [5] rotaxane and its synthesis method and application, the present invention uses fluorinated crown ether as "wheel-shaped molecule" and 19 The F NMR signal source is based on a TPE molecule with four secondary ammonium salt cationic side chains as the "axis molecule" and a fluorescent molecule to develop a pH-sensitive 19 F MRI-FLI dual-modality imaging contrast agent. This contrast agent significantly improves the imaging performance by utilizing 144 equivalent fluorine atoms in four "wheel-shaped molecules" as well as the hydrogen bonding and fluorine effect within the molecule. 19 The sensitivity of F MRI and FLI is improved, and the response of the secondary ammonium salt in the molecule to different pH values ​​is used to achieve the supermolecular motion state and 19 Modulation of contrast sensitivity in F MRI-FLI dual-modality imaging.