17 results about "Molecular configuration" patented technology

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 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.

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 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.

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.

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 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 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 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.

This invention discloses a method for constructing a fully atomic numerical model of hydrated calcium silicate (C-S-H), which overcomes the anisotropy limitations of traditional crystal models caused by their ordered layered structure. The process includes: constructing a prepolymer model composed of tricalcium silicate / dicalcium silicate / water molecules based on molecular dynamics; optimizing the molecular configuration to correct the Dreiding force field based on density functional theory; and constructing an amorphous C-S-H model with a three-dimensional continuous, randomly cross-linked network structure by controlling the stepwise polymerization of silicon-oxygen tetrahedra through a Perl cross-linking program based on the C-S-H hydration reaction process. This model reproduces the amorphous characteristics and macroscopic isotropy of C-S-H gel. This invention provides a numerical model foundation closer to the real state of matter for exploring the microstructure and performance regulation of cement-based materials at the atomic scale, and provides theoretical support for revealing the cement hydration process and its intrinsic mechanism.