32 results about "Molecular configuration" patented technology

Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for approximating the classical partition function of a molecular system. In one aspect, a system comprises receiving a set of inputs characterizing thermodynamic entities of a non-lattice system with one or more molecular degrees of freedom, approximating a partition function of the non-lattice system using a tensor network and based at least in part on the set of inputs, wherein approximating a partition function of the non-lattice system comprises using a molecular configuration sampler to vary over the one or more molecular degrees of freedom, and determining a system characterization entity from the partition function.

The invention relates to the technical field of single molecule devices, in particular to a probability bit device based on single tetraligand molecule dipole moment and a preparation method, a single tetraligand dipole molecule is assembled between a graphene point electrode pair, the single tetraligand dipole molecule has good randomness or uncertainty characteristics, and the probability bit device can be used for preparing a probabilistic bit device based on the single tetraligand molecule dipole moment. The states of the molecules can be read through conductance, and probability bits of a single molecule scale are realized; according to the invention, the linear mapping relation between the bistable time ratio and the bias voltage parameter is established by using the voltage dependence of molecular dipole inversion, the random generation mode of the traditional probability bit is broken through, the molecular configuration dynamic state is used as the core regulation dimension, and the characteristics of high-sensitivity field response and long-time coherence are integrated. And an efficient and extensible hardware carrier is provided for quantum-classical hybrid calculation. The preparation method provided by the invention is simple in process, mild in reaction condition and beneficial to large-scale production.

The invention discloses a molecular simulation method and device, a nonvolatile storage medium and electronic equipment. The method comprises the following steps: acquiring molecular system information of a current molecular configuration; calculating the first energy and the first gradient of the key atom region by adopting a variable component sub-feature solicitation solver algorithm, and calculating the second energy and the second gradient of the non-key atom region; wherein the first gradient is used for expressing the stress condition of each atom in the key atom area; the second gradient is used for expressing the stress condition of each atom in the non-key atom area; and updating the current molecular configuration according to the first energy, the first gradient, the second energy and the second gradient to obtain a target molecular configuration. According to the method and the device, the technical problem that the accuracy of the simulation result cannot be ensured under the condition that the computing resources are limited due to excessive computing resources consumed by the quantum chemical computing mode when the molecules are simulated by adopting the quantum chemical computing mode in the related technology is solved.

The invention relates to the technical field of the Internet of Things, and discloses a biological material component analysis method and system based on the combination of the Internet of Things and a neural network, and the method comprises the steps: obtaining material sample data of a to-be-detected biological material and environment state data of an environment where the to-be-detected biological material is located, and extracting an intrinsic attribute index of the to-be-detected biological material from the material sample data, calculating the basic substance content of the biological material to be detected; calculating the characteristic absorption rate of the to-be-detected biological material so as to analyze the characteristic absorption intensity of the to-be-detected biological material; constructing a spectral line graph corresponding to the to-be-detected biological material, and re-extracting fingerprint spectral information of the to-be-detected biological material from the spectral line graph; and inputting the fingerprint spectrum information into a biological detection unit of a preset Internet of Things, outputting a corresponding induction signal sequence by using the biological detection unit so as to identify molecular configuration information of the to-be-detected biological material, and analyzing the material composition of the to-be-detected biological material by using a trained neural network. The accuracy of biological material component analysis can be improved.

The invention discloses a molecular system based on DNA nano-structure artificial atoms and a construction and regulation method, and belongs to the technical field of DNA nanotechnology. The construction method of the molecular system comprises the following steps: mixing DNA chains with extension chains, adding a TM buffer solution, and carrying out annealing reaction to synthesize a DNA nano-structure with extension chains; dNA nanostructures are used for representing artificial atoms, extended chains on the DNA nanostructures are used for representing valence electrons, double chains formed by interaction among the extended chains are used for representing chemical bonds, a plurality of DNA nanostructures with extended chains are mixed in proportion according to a target molecular configuration, and a molecular system is obtained through one-pot assembly. Dynamic dissociation and recombination of artificial atoms are achieved based on DNA strand displacement reaction, and accurate regulation and control of a programmable molecular system are achieved. The construction precision and regulation effectiveness of the molecular system are verified through various technologies, the system has the advantages of being high in programmability, high in assembly efficiency, good in structural controllability and the like, and a brand new technical platform is provided for the fields of material design, chemical process simulation, biological engineering and the like.

The application discloses a calculation method of a reaction mechanism of cyanamide prepared in an alkaline environment and application thereof in byproduct control, and the calculation method comprises the following steps: step 1, constructing a molecular initial model of a reaction system containing a hydroxyl water molecular cluster, performing structural optimization and vibration analysis tasks on the model by using a density functional theory method, and calculating the molecular configuration to obtain a reasonable configuration without virtual frequency; step 2, searching for a reaction transition state based on the reasonable configuration of step 1, and verifying the reasonableness of the transition state; step 3, calculating the free energy in an alkaline aqueous solution environment, and drawing a potential energy surface diagram to determine the reaction rate control step; and step 4, selecting the reaction calculation hydrogen dissociation energy and hydrogen combination energy values of the reaction rate control step containing an intramolecular hydrogen migration process. The calculation method can simulate and calculate phenomena that are difficult to observe by experimental means, obtain reaction information of each elementary reaction process in an actual reaction, obtain the essential law of the reaction mechanism in the alkaline environment, and provide a theoretical reference for process improvement to reduce byproduct generation and promote the selectivity of the main reaction.

This invention provides an anthracene-based fluorescent material, its preparation method, and its applications. The anthracene-based fluorescent material is as shown in Compound I. The compounds of this invention utilize the electron-donating effect of aromatic amine units such as carbazole and the electron-withdrawing effect of phosphonyl / sulfonyl groups, effectively improving the electron and hole transport capabilities of the molecules. Furthermore, the steric hindrance effect, resulting in a distorted molecular configuration, can suppress intermolecular interactions, thereby reducing the device efficiency roll-off caused by concentration quenching. The thermal exciton mechanism enables these molecules to achieve an exciton utilization rate exceeding that of traditional fluorescent molecules by 25%.

The present invention discloses a method and system for predicting the products of cellulose pyrolysis reaction. First, the present invention constructs the cellulose molecular structure, performs energy minimization and structure relaxation processing to obtain the initial cellulose molecular configuration; then performs ab initio molecular dynamics simulation on the initial cellulose molecular configuration for a preset time period to obtain the simulated cellulose molecular configuration and its atomic forces, constructs an initial training set, and uses an iterative method of parallel training, cross-validation, and expansion of the training set for the multi-layer neural network model to obtain the deep learning potential function for cellulose pyrolysis; uses the deep learning potential function for cellulose pyrolysis to perform molecular dynamics simulation to obtain the types and structural information of cellulose pyrolysis products. The present invention uses a deep learning algorithm for model training and uses the obtained deep learning potential function for cellulose pyrolysis to perform molecular dynamics simulation, realizing the prediction of cellulose pyrolysis products with low cost, high speed, and scalable application.

The invention provides a method for simultaneously determining nine selenium forms in plant selenium-rich food, and belongs to the technical field of component analysis. By optimizing enzymolysis conditions and parameters of chromatography-mass spectrometry, high-efficiency extraction, precise separation and high-sensitivity detection of selenium forms are realized, and the method can be used for simultaneously determining nine selenium forms. Wherein the combination, the dosage and the treatment time of the specific proteases can realize efficient extraction of selenium, and the specific proteases show a relatively good synergistic effect, so that an enzymolysis system is optimized; the specific pH value of the mobile phase can change the charged state of the selenium form, induce the molecular configuration change and influence the compound stability, so that the baseline separation of various selenium forms is realized; by setting the specific methanol concentration in the eluent, the good elution efficiency and signal enhancement of each selenium form are ensured, and the gradient elution mode is matched, so that different selenium forms can be efficiently separated at the same time, and various selenium forms can be efficiently and stably detected at the same time.

This invention discloses a nicotine-capturing smoking cessation drug composition based on molecular configuration matching, belonging to the field of smoking cessation drug technology. The drug consists of three organic functional molecules screened by molecular structure (each molecule has a specific configuration, see Figure 2) that self-assemble in a specific molar ratio under human physiological conditions to form a three-dimensional molecular cage. This molecular cage, through precise adaptation of its internal cavity configuration to the chair conformation of nicotine molecules (the configuration after binding is shown in Figure 3), specifically recognizes and encapsulates nicotine molecules, preventing them from crossing the blood-brain barrier and entering the brain by increasing molecular weight and enhancing polarity. This blocks the nicotine addiction reward pathway at its source, thereby eliminating nicotine addiction and physiological dependence. The drug of this invention only acts in the peripheral circulation, does not enter the central nervous system, does not act on brain nerve receptors, has no psychotropic side effects, and is non-addictive. The molecular cage-nicotine complex can be normally metabolized and completely excreted from the body. This invention, with precise molecular configuration matching as its core innovation, has a novel mechanism, extremely high safety, and gentle withdrawal, effectively reducing relapse rates. It is suitable for various nicotine-dependent populations and has extremely high clinical translational and patent protection value.

The invention belongs to the technical field of organic molecules and fluorescence detection, and discloses a fluorescent probe for dynamically changing the polarity of a lipid droplet, a preparation method and application of the fluorescent probe. The fluorescent probe has intramolecular charge transfer (ICT) capacity based on a fluorophore of a D-pi-A molecular configuration, is formed by taking fluorodipyrrole (BODIPY) as an electron acceptor and 6-methoxy-2-naphthaldehyde as a donor and connecting the donor and the acceptor through a pi bridge, and is used for targeted LDs polarity detection in a low-polarity environment. Under the condition of low polarity, weak interaction with solvent molecules causes small charge separation, so that the solution is pink and emits strong fluorescence, the sensitivity to polarity change is high, the chromogenic reaction is only carried out under the condition of low polarity, and the color development effect is good. Other common cations, anions, active oxygen, amino acids and enzyme species do not generate interference.

The invention discloses a PET (Polyethylene Terephthalate) electrothermal cracking analogue simulation method under the action of micro water, which comprises the following steps: step 1, optimizing PET and H2O molecules to obtain a stable single-molecule configuration; step 2, respectively constructing electrothermal cracking structure models with H2O volume ratios of 0%, 1%, 5% and 10%; and step 3, simulating the electrothermal decomposition process of the PET under the micro-water condition by adopting Lammps software, comparing the decomposition intensity and reaction process information of the PET under different water contents, counting product information, and drawing a reaction path. Based on the microscopic atomic angle, the PET electrothermal cracking reaction process which cannot be completely observed in a macroscopic experiment can be obtained, the reaction path of PET-H2O is consistent with that observed in the experiment, and reliability is achieved.

The present invention relates to a triptycene-fused pyrazine derivative represented by formula (1), a preparation method thereof, and an application thereof. The compound has a highly twisted molecular structure, and such molecules have high molecular rigidity, which is beneficial to inhibiting intramolecular and intermolecular vibrational and rotational relaxations and achieving high light efficiency. In addition, it has a small singlet-triplet energy gap (<0.2 eV), so that the triptycene-fused pyrazine derivative of the present invention has thermally activated delayed fluorescence properties. From the aspect of molecular structure packing, the 3D three-dimensional molecular configuration can effectively inhibit intermolecular close packing while ensuring the thermal stability of the molecule, which is beneficial to forming a uniform and stable amorphous film and is suitable for use as an electroluminescent material in OLED devices. Compared with the commercial iridium complex Flrpic, the electroluminescent device prepared using the triptycene-fused pyrazine derivative of the present invention has a higher external quantum efficiency.

The invention discloses a torsion regulation-based ultrafast broadband optical limiting material design method, a material and application, and relates to the field of optical limiting materials.The torsion regulation-based ultrafast broadband optical limiting material design method comprises the steps that structure optimization is conducted on double-branched-chain polycyclic aromatic hydrocarbon molecules through a computer based on the density functional theory, then the vibration frequency of each molecule is calculated, and the vibration frequency of each molecule is calculated; ensuring that the molecular configuration of the double-branched-chain type polycyclic aromatic hydrocarbon molecule after structure optimization is at the lowest point of a potential energy surface, and obtaining the double-branched-chain type molecule with a polycyclic conjugated structure, wherein the dihedral angle between a core group and a side chain group is 90 degrees; and adjusting a pi bridge between the core group with the polycyclic conjugated structure and the side chain group, so that a dihedral angle between the core group and the side chain group is gradually changed from 90 degrees to 0 degree, thereby obtaining the ultrafast broadband optical limiting material. The research of the invention clearly clarifies the anti-saturated absorption enhancement mechanism of the two-branch anthracene derivatives, and lays a foundation for the development of novel organic optical limiting materials.

A kind of theoretical simulation method for analyzing the influence of cyclodextrin on nanofiltration membrane structure and separation performance belongs to the field of membrane separation performance research and computational chemistry. The method constructs an interfacial polymerization molecular dynamics model containing water phase monomer, oil phase monomer and cyclodextrin, analyzes the diffusion behavior and number density evolution of monomers in the polymerization process through simulation, and reveals the micro-regulation mechanism of cyclodextrin on the crosslinking degree and morphology of nanofiltration membrane layer. Secondly, the geometry configuration of target separation substance and cyclodextrin cavity is optimized and three-dimensional size calculation is carried out. Finally, based on the kinetic simulation results and molecular configuration data, the selective screening mechanism of nanofiltration membrane for target molecules is explained from the perspective of steric hindrance and mass transfer channel. The present application reveals the microstructure evolution and separation mechanism of cyclodextrin modified nanofiltration membrane from the molecular level, and provides a reliable theoretical basis for the design and development of nanofiltration membrane with high selectivity.

This invention relates to a metal ion-polyphenol complex drug and its design method using atomic force microscopy (AFM). The method involves directionally immobilizing key active functional groups of polyphenolic compounds onto the surface of an AFM probe. By measuring the changes in adhesion force between the probe and the substrate in solutions of different metal ion concentrations, the characteristic concentration point corresponding to the maximum adhesion force is identified, thereby predicting the optimal molar ratio of the polyphenol complex molecule to the metal ion. This method constructs a cross-scale correlation framework of "microscopic action—molecular configuration—intervention effect," accurately quantifying the mapping relationship between microscopic molecules and macroscopic biological responses, significantly simplifying the drug optimization design process. Drugs optimized based on this method can fully leverage the synergistic effect of metal ions and polyphenol complexes, exhibiting excellent tumor cell intervention effects.

The application discloses a phenylalanine derivative small molecule self-assembly body with piezoelectric performance, a preparation method and application thereof, relates to the technical field of functional materials, and through introduction of a chiral solvent complementary to the configuration of the phenylalanine derivative small molecule and combination of reverse-solvent water synergistic regulation, the solution polarity is significantly changed, the small molecule solubility is reduced, the molecule is promoted to quickly and directionally nucleate and self-assemble, a highly ordered microstructure is formed, molecular-level chiral space control is realized, and the piezoelectric performance is improved. The piezoelectric material can be widely applied to the fields of flexible sensors, biomedical devices, energy collection devices and the like.

Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for approximating the classical partition function of a molecular system. In one aspect, a system comprises receiving a set of inputs characterizing thermodynamic entities of a non-lattice system with one or more molecular degrees of freedom, approximating a partition function of the non-lattice system using a tensor network and based at least in part on the set of inputs, wherein approximating a partition function of the non-lattice system comprises using a molecular configuration sampler to vary over the one or more molecular degrees of freedom, and determining a system characterization entity from the partition function.

The application discloses an amyloid configuration optical detection method based on infrared waveband multi-frequency resonance, which comprises the following steps: obtaining an optical super-structure surface unit; adding an amyloid solution to be detected; irradiating incident light to realize electromagnetic field excitation; detecting the refractive index and layer thickness of a protein formation layer in a groove of a coupling complementary opening resonance ring working in a near-infrared waveband to obtain one-dimensional structure information of the amyloid formation layer to be detected; detecting the component molecule configuration in the groove of the coupling complementary opening resonance ring working in a mid-infrared waveband by using a characteristic absorption peak of a molecule to obtain structure information of the amyloid molecule to be detected; and determining the configuration analysis result of the amyloid to be detected and the relationship between the protein formation layer and the protein component molecule configuration by using the two aspects of information. The application realizes the measurement based on the medium refractive index and the measurement based on the molecular absorption spectrum on the same sensing surface, can realize the protein configuration analysis and organically connects the layer structure and the molecule configuration.

The invention belongs to the technical field of detection, and particularly relates to a multi-wavelength excitation near-infrared resonance Raman probe molecule and a preparation method thereof, nanoparticles and application, two donor-acceptor-donor type Raman probes BTA1 and BTA2 are designed and synthesized, the probes have planar molecular structures and are highly conjugated in the alkynyl direction, and the probe has a wide application prospect. The donor-acceptor-donor structure effectively promotes intramolecular charge transfer, so that an absorption spectrum is subjected to red shift to a first near-infrared region, and meanwhile, molecular fluorescence is remarkably reduced. In addition, the planar molecular configuration enhances the intermolecular pi-pi accumulation effect, induces a strong aggregation-induced fluorescence quenching effect, and further inhibits fluorescence emission. Benefited by the synergistic effect of pi electron delocalization and aggregation-induced fluorescence quenching of a molecular skeleton, BTA1 and BTA2 have strong Raman signals under excitation of 488 nanometers, 532 nanometers, 633 nanometers and 785 nanometers, and show excellent compatibility with a commercial laser light source.

The invention discloses an environment-friendly insulating gas high-temperature cracking trajectory analysis method based on microscopic parameters, which comprises the following steps: step 1, optimizing environment-friendly insulating gas molecules to obtain a stable single-molecule configuration; 2, calculating microcosmic parameters of environment-friendly insulating gas molecules, wherein the microcosmic parameters comprise a Fukui function f (0) of a free radical reaction, a Fukui function f (-) of a nucleophilic reaction, a Fukui function f (+) of an electrophilic reaction and a Mayer bond level; step 3, constructing a structure model of the environment-friendly insulating gas system in high-temperature cracking reaction; 4, simulating high-temperature cracking of the environment-friendly insulating gas in a ReaxFF force field based on a first principle; and 5, generating a high-temperature cracking track file of the environment-friendly insulating gas by using an lmp2arc toolkit based on a Rocky system, and observing a reaction track. Based on the microscopic atomic angle, the high-temperature cracking reaction track which cannot be completely observed under the macroscopic experiment can be obtained, the reaction path of the typical environment-friendly insulating gas is consistent with that observed by the experiment, and reliability is achieved.

The application discloses a method for analyzing a polysaccharide by Raman, a device thereof and application, and relates to the field of polysaccharide analysis. The method comprises the following steps: (1) obtaining a Raman spectrum of the polysaccharide by high-resolution spatial scanning of the polysaccharide by probe coupling Raman; (2) analyzing the stretching vibration characteristic peaks of the chemical bonds of the Raman spectrum to preliminarily determine the monosaccharide molecular formula of the polysaccharide at different spatial positions; (3) analyzing the non-stretching vibration characteristic peaks of the functional groups of the Raman spectrum to accurately determine the monosaccharide molecular formula and the monosaccharide molecular configuration of the polysaccharide at different spatial positions; and (4) determining the arrangement sequence of the monosaccharide molecules in the polysaccharide based on the monosaccharide molecular formula and the monosaccharide molecular configuration of the polysaccharide at different spatial positions to obtain the spatial structure of the polysaccharide. Thus, the monosaccharide molecular formula and the monosaccharide molecular configuration of the polysaccharide at different spatial positions are distinguished, and the accurate detection of the spatial structure of the polysaccharide is realized, which is beneficial to the further application and research of the polysaccharide.

The application provides a natural ester molecular structure modification and performance improvement method of quantitative structure-property relationship, and the method comprises the following steps: (1) exploring the correlation mechanism between the molecular structure of a natural ester insulating liquid and electrical properties; (2) building a simulation platform for predicting the low-temperature kinematic viscosity and pour point of the natural ester insulating liquid based on molecular dynamics, and based on the simulation prediction results, a prediction model of the low-temperature kinematic viscosity and pour point of the natural ester insulating liquid is built, the quantitative fitting characteristic relationship of the insulating liquid is obtained, and thus the influence mechanism of the molecular configuration and components of the natural ester insulating liquid on the cold flow characteristics is studied; and (3) performing natural ester insulating liquid intrinsic molecular structure modification based on the quantitative structure-property relationship. The application can reveal the molecular relationship between the intrinsic molecular structure of the natural ester insulating liquid and the electrical and cold flow characteristics, and based on this, the structure of the natural ester molecule is modified and the performance is improved. This has important significance for promoting and popularizing the engineering application of the natural ester insulating liquid.

The invention provides a chiral molecular configuration recognition method, a chiral molecular configuration recognition device and application. The chiral molecular configuration recognition method comprises the following steps: alternately depositing two or more materials with different refractive indexes on a substrate to form a reflector substrate with a periodic multilayer film structure; the method comprises the following steps: depositing metal chiral nanoparticles on a reflector substrate to obtain a chiral molecule detection sensor, and immersing the chiral molecule detection sensor in a to-be-detected chiral molecule solution; the method comprises the following steps: irradiating a chiral molecule detection sensor immersed in a to-be-detected chiral molecule solution with left-handed circularly polarized light LCP and right-handed circularly polarized light RCP to obtain a corresponding circular differential scattering spectrum, and analyzing spectrum peak position offset characteristics to realize judgment on left-handed or right-handed molecules of the to-be-detected chiral molecule solution. The method is high in sensitivity, short in detection time, label-free, washing-free and free of chiral antibodies, and has extremely high market value and application prospect.

The invention particularly relates to a heterocyclic chelating ligand, a derivative thereof, a preparation method of the derivative, a conjugate and application of the conjugate. The chelating ligand disclosed by the invention is a macrocyclic chelating ligand with a five-membered heterocyclic ring. The spatial configuration of the chelating ligand is different from the configuration of a chelating ligand only containing phenyl or also containing a six-membered ring with similar properties to the phenyl, and is also different from the molecular configuration connected through a straight chain or a straight chain. When the chelating ligand disclosed by the invention is complexed with metal, a complex with higher stability can be formed through the unique spatial configuration of the five-membered heterocycle, so that the stability of the chelate is improved, and metal nuclide in a body is prevented from escaping. Meanwhile, after the chelate ligand disclosed by the invention forms a conjugate and a metal complex, distribution and metabolism in a body can be influenced, the chelate ligand is higher in targeting property, damage to other tissues is remarkably reduced, and hepatotoxicity is remarkably reduced, so that a basis is provided for preparing diagnosis and treatment medicines.

The application discloses a design method of an organic amine phase change absorption system for capturing carbon dioxide, and comprises the following steps: constructing and optimizing a three-dimensional molecular configuration of a phase separation agent to be predicted; performing molecular information analysis based on the molecular structure, thereby calculating an analysis factor related to the phase separation performance of the phase separation agent; inputting the analysis factor into a trained theoretical prediction model to obtain a phase separation performance prediction result of the phase separation agent; and selecting a suitable phase separation agent according to the prediction result and process conditions to construct the organic amine phase change absorption system. Based on the designed analysis factor and the theoretical prediction model, the phase separation behavior of the absorption system formed by the organic amine and different solvents can be accurately predicted, and a suitable phase separation agent can be screened according to the phase separation behavior, so that the organic amine phase separation system is rationally designed, thereby improving the problem that the screening and construction of the phase change absorption agent need to be completed through a large number of repeated experiments, and providing strong support for the efficient design and construction of the phase change absorption agent.

The present invention relates to the field of single-molecule device technology, and in particular to a probabilistic bit device based on a single tetraligand molecular dipole moment and a preparation method thereof. A single tetraligand dipole molecule is assembled between a pair of graphene dot electrodes. The single tetraligand dipole molecule has good randomness or uncertainty characteristics, and the state of the molecule can be read by conductance, thereby realizing a probabilistic bit at the single-molecule scale. The present application utilizes the voltage dependence of molecular dipole reversal to establish a linear mapping relationship between the bistable time proportion and the bias parameter, breaking through the random generation mode of traditional probabilistic bits. The dynamics of molecular configuration is used as the core control dimension, and the device has both high-sensitivity field response and long-term coherence characteristics, providing an efficient and scalable hardware carrier for quantum-classical hybrid computing. The preparation method provided by the present invention has a simple process, mild reaction conditions, and is conducive to large-scale production.

The computer-method described involves using digital resources for treatment recommendation for a mutated protein structure related to a specific protein type. The method involves providing digital resources for the mutated protein structure and the initial molecular configuration of at least one ligand. The initial molecular configuration is then optimized based on the provided mutated protein structure. Alternate conformations of the initial molecular configuration are sampled, and a first protein-ligand complex ensemble and a plurality of second protein-ligand complex ensembles are generated. The first and second ensembles are scored based on the energy of interaction between the ligand and the mutated protein structure. The scored ensembles are then outputted such that they can be used for recommending a treatment.

The application belongs to the technical field of molecular dynamics simulation, and particularly relates to a reaction force field optimization method and device, a computer readable storage medium and a terminal device. The method comprises the following steps: acquiring atomic molecular configuration information, first reaction force field parameters and second reaction force field parameters; wherein the first reaction force field parameters are fixed-value reaction force field parameters, and the second reaction force field parameters are reaction force field parameters to be optimized; calculating a physical property parameter intermediate quantity according to the atomic molecular configuration information and the first reaction force field parameters; calculating a physical property parameter output result according to the physical property parameter intermediate quantity and the second reaction force field parameters; and optimizing the second reaction force field parameters according to the physical property parameter output result to obtain optimized second reaction force field parameters. Through the application, the overall processing process can be effectively simplified, and the optimization efficiency can be improved.