123 results about "Interaction energy" patented technology

Computerized systems and methods are used to create a model of interaction energies between a group of bodies, such as molecules or atoms in solution. A computer simulation of the molecular interactions of bodies in solution is performed by first creating a coordinate system that defines a position of each body in a two dimensional or a three-dimensional space. The system then divides the coordinate system into subsections called bins. Bins may be of different sizes. The number and size of bins varies depending on the number of bodies and each body's calculated position in the coordinate system. The number of bins is optimized, selected so that a maximum number of bins contain only one body. This means there is also a corresponding minimum number of bins that contain either multiple bodies or no bodies. The systems and methods select a radius at which, at a certain distance from a selected molecule, the effect of other molecules on the selected molecule approximates zero. The binning system thus computes all of the significant interactions between N bodies in a solution without missing interacting pairs of bodies and without testing every possible interaction.

The invention relates to a drug target virtual screening method based on interactive fingerprints and machine learning. According to the method, based on traditional molecular docking, the interactive fingerprints of known active and non-active micromolecules and target protein are trained through machine learning to obtain a screening model of targets, and the obtained model is used for virtual screening. The specific targets are specifically trained, the specificity of each kind of targets is fully considered, and the defect of insufficient fitting of a traditional scoring function is avoided; interaction energy of each micromolecule and each residue in a binding pocket is calculated, so that effective binding sites or binding modes can be found; non-linear fitting is carried out through machine learning, and compared with linear fitting, the correlation or coupling effect between all the interaction energy can be better processed; by means of the method, enrichment of active molecules is better promoted.

Systems and methods for treating patients with an anxiety disorder are disclosed. The systems comprise a screen for displaying sets of stimuli, a computer to control the display of stimuli onto the screen during at least one treatment session and the ability for the patient to interact with the screen in response to the displayed stimuli. The interaction of the patient with the system during the treatment session is capable of treating patient anxiety associated with an anxiety disorder, such as social anxiety. Also provided are computer programs capable of being used in the systems and methods of the present invention for treating anxiety.

The invention discloses a method for quantitatively analyzing efficiency of metalloporphyrin MOFs materials in separating CO2/CH4. According to the method of the invention, the efficiency of the metalloporphyrin MOFs materials in separating CO2/CH4 is quantitatively analyzed based on density functional theory calculation of auantum chemistry and Monte Carlo molecular simulation. By determining interaction energy between probe molecules and different metalloporphyrin ligands and adsorption heat, interaction between CO2 and metalloporphyrin MOFs materials is quantitatively analyzed, and finally calculation of selectivity in adsorption of CO2/CH4 is used to characterize efficiency and features of different metalloporphyrin MOFs materials in separating CO2/CH4. The method comprises steps of: construction of a cluster model; structural optimization of a stable structure and calculation of partial charges; calculation of a CO2/CH4 separation coefficient; calculation of adsorption energy and adsorption heat; and analysis and characterization of efficiency in separating CO2/CH4. According to the method of the invention, efficiency of metalloporphyrin MOFs materials in separating CO2/CH4 can be quantitatively characterized without any actual experiment. The method of the invention can be further extended for analysis of efficiency of other porous molecular sieves of known crystal structures and MOFs materials in separating CO2/CH4.

The invention relates to a method for designing components of a high-entropy alloy based on the segregation condition among components. According to the method disclosed by the invention, the segregation condition among various components is judged by calculating interaction energy among various elements, further specific elements are selected to accord with the corresponding interaction energy ranges and a high-entropy alloy with a specific structure is formed, thereby finishing the component design of the high-entropy alloy; and the method for quantitatively designing the components of the high-entropy alloy based on the interaction energy among the components is initiatively created, a calculation method of the interaction energy is given out, and the high-entropy alloy with the specific structure can be obtained. In addition, the method is simple and convenient in calculation, accurate and reliable; and the success rate of producing the high-entropy alloy with the specific structure is improved.

The invention relates to an elevator system with an elevator car (3) arranged as a working platform (6) for carrying people or goods and capable of being along an elongated substantially vertical by means of the interaction between gears and racks The uprights (1) are moved, said uprights (1) being constructed from a number of upright parts (2) mounted on top of each other. In order to facilitate the erection, dismantling and anchoring of said columns to nearby building structures, the mobile unit (1) comprises a passenger-carrying service and assembly platform (10), which is flexibly supported via a swing arm (16) On the elevator car, thereby allowing it to rotate in a horizontal plane (C, D) relative to the elevator car (3).

The invention provides a method and device for managing source-grid-load-storage interaction energy in a micro-grid. The method comprises steps of obtaining a load demand, energy storage information and various energy supply situations; substituting the load demand, the energy storage information and the energy supply situations into a pre-established energy management model, solving the energy management model by a genetic algorithm to obtain the output power of various energy sources and the charging-discharging power of an energy storage system. The energy management model is constructed bytaking account of energy supply and demand balance to maximize the utilization of light energy based on a load demand response. The various energy supplies include distributed energy supply and gridsupply. The energy management result obtained by the method has high accuracy and improves the operating efficiency of the micro-grid. The method considers the source-grid-load-storage interaction relationship in the micro-grid, realizes the economical and efficient operation of the micro-grid, and improves the utilization level of clean energy. The method not only minimizes the operating cost ofthe micro-grid, but also has no negative impact on the user's power consumption experience, and improves user satisfaction and comfort.

The invention relates to a preparation method of an In2S3-TiO2/electrospun fiber composite photocatalyst. The preparation method comprises the following steps: preparing a PVDF (Polyvinylidene Fluoride)/SMA electrospun fiber felt, preparing a TiO2/electrospun fiber felt, and preparing the In2S3-TiO2/electrospun fiber composite photocatalyst. The preparation method disclosed by the invention has the beneficial effects as follows: (1) the interaction capacity of an organic phase and an inorganic phase in the composite catalytic material is enhanced, so that the hydrogen production rate is increased; (2) the composite catalytic material has good repeatability and stability under visible light irradiation, and the specific surface area of the In2S3-TiO2 loaded on the surface of the eletrospun fiber is high and can achieve 0.067-0.096m<2>./g, and the light source use ratio is high.

The invention provides three-dimensional structure composite aerogel and a preparation method thereof. The three-dimensional structure composite aerogel is formed by ascorbic acid, copper nanowire, oxidized graphene and water, and the mass ratio of the ascorbic acid, the copper nanowire and the oxidized graphene is 2-20: 0.01-200:1. The ascorbic acid is added in mixed solution to effectively restrain oxidation of the copper nanowire in the chemical reduction co-assembly process, and the oxidation problem of the copper nanowire in the chemical reduction co-assembly process with the oxidized grapheme is solved; the diameter of the copper nanowire is small, and the surface energy is strong, so that the copper nanowire easily gathers in aqueous solution. The oxidized graphene, known as surfactant, is equipped with a unique two-dimensional structure and physical properties, and is capable of adsorbing the copper nanowire through the interaction with the copper nanowire, restraining gathering of the copper nanowire, and promoting dispersal of the copper nanowire to solve the problem of dispersal of the copper nanowire.

The invention provides a screening method of a non-ribosomal protein-RNA composite near-nature structure, and belongs to the field of protein-RNA molecular docking composite structure prediction. Firstly, various possible combination modes of protein-RNA are obtained through conformation searching; then rationality of the combination modes is assessed, static and van and der waals interaction energy among the protein-RNA molecules and amino acid nucleotide pairing preference on composite interfaces are comprehensively taken into consideration, and the weight of each item is obtained in the mode that a linear regression method is adopted and accordingly fitting of a ligand root-mean-square deviation and weighted combination values of energy items of a docking structure is carried out; finally, according to the order that the values are sequenced from smaller ones to larger ones, a near-nature structure is judged. The screening method has a good effect on screening of the non-ribosomal protein-RNA molecular docking near-nature structure, the successful rate is high, and the method can be used for the field of protein-RNA composite structure prediction and provides an important basis for molecule improvement and design.

The invention discloses a magnetic steel pushing-in device which is used for installing magnetic steel into a cavity on a magnet yoke. The magnetic steel pushing-in device comprises a base, linear units, a pushing device and a driving device. The linear units are vertically fixed to the base. The pushing device can move vertically relative to the magnet yoke through matching with the linear units so as to push the magnetic steel into the cavity. The driving device is used for driving the pushing device to move vertically. The pushing device can push the magnetic steel into a preset position in the cavity on the magnet yoke through interaction of the pushing device and the linear units. By means of the magnetic steel pushing-in device, installation of the magnetic steel can be conveniently and efficiently completed, and work efficiency is significantly improved.

The invention discloses a computer simulation based method for evaluating the interaction of asphalt and mineral powder. The method includes the following steps: S1, constructing asphalt molecular structure model; S2, building calcium carbonate supercell model; S3, constructing asphalt-mineral powder structure model; S4, calculating the interaction energy, evaluating the interaction of asphalt and mineral powder according to the interaction energy parameter E and the change angle phi of a molecular plane configuration. The computer simulation based method for evaluating the interaction of asphalt and mineral powder makes up the insufficiency of experiment, and through the computing mechanism modeling, dynamic simulation can be conducted, the method is high in precision, small in man-made influences and reliable results, and the operation is simple and convenient; The interaction energy parameter E and change angle phi between asphalt molecules and CaCO3 can reflect the bond strength of asphalt molecules and CaCO3 to a certain extent, the adhesion of asphalt and mineral powder under different temperature can be further evaluated.

The present invention relates to a protein-ligand affinity prediction method based on interaction energy terms and machine learning. The method is characterized by dispersing the various interaction energy terms of a ligand and a protein pocket onto the main side chains of 20 amino acid residues; training the protein-ligand interaction energy information with known activity in a PDB library by a machine learning method; and scoring the ligand and protein affinity by using the obtained model. By dispersing the interaction energy terms, the method can fully consider the influence of the main side chains of different amino acid residues on the affinity, and uses machine learning to perform nonlinear fitting so as to contribute to processing the correlation or coupling between interaction energies, thereby reducing errors caused by different amino acid structures in the calculation of affinity. The method contributes to the prediction of the affinity of active molecules so as to achieve apurpose of improving prediction accuracy.

The invention relates to an asphalt and SBS compatibility evaluation method based on molecular dynamics simulation, belongs to the technical field of modified asphalt compatibility, and mainly solvesthe problem that no specific and accurate method for evaluating the compatibility of SBS and asphalt exists at present. A molecular dynamics simulation method is used as a basis. The method comprises:using molecular dynamics simulation software, respectively constructing a single asphalt system unit cell model, an SBS block copolymer molecular structure model and an SBS modified asphalt blendingsystem model, respectively carrying out molecular dynamics simulation on the models, calculating to obtain solubility parameters and interaction energy, and characterizing and evaluating the compatibility of SBS and asphalt by taking the solubility parameters and interaction energy as indexes. The compatibility evaluation method disclosed by the invention provides an idea for researching the compatibility mechanism of the SBS and the asphalt. The method provides guidance for the establishment of a modified asphalt compatibility evaluation system and an evaluation system thereof, provides a theoretical basis for the formula of the SBS modifier, and has very important significance for solving the problem of asphalt segregation and improving the stability of the modified asphalt.

A computer assisted system predicting adhesion energy at an interface between dissimilar materials, and an associated adhesiveness includes units for inputting given compositions and crystal structure of the dissimilar materials; like-atom and two unlike-atom interatomic interaction energy parameters on the dissimilar materials; and material interface atomic structure model information into a computer. The computer calculates a material interface total energy relative to a distance between surfaces of the dissimilar materials on the basis of the sum of the two like-atom and two unlike-atom interatomic interaction energies and evaluates the adhesion energy from the distribution of the calculated material interface total energy.