44 results about "Atom model" patented technology

A simulation method for a macromolecular material comprises: a first calculation process for computing a Rouse parameter of a coarse-grained model; a second calculation process for computing a Rouse parameter of the a all-atom model; and a convert process for converting a unit system employed in a molecular dynamics calculation made by the use of the coarse-grained model into a unit system employed in the macromolecular chain, based on the Rouse parameter of the coarse-grained model and the Rouse parameter of the all-atom model.

The invention discloses a cryoelectron microscope atomic model structure building method and system based on deep learning and application. The method comprises the steps of: 1, obtaining a cryoelectron microscope density map data set, and carrying out model training and model testing; 2, inputting a cryoelectron microscope density map and a corresponding amino acid sequence; and 3, carrying out feature coding and extraction on the cryoelectron microscope density map and the corresponding amino acid sequence, and building an atomic structure model. According to the measurement method provided by the invention, the generated amino acid atom model has structural biological characteristics, the structural biological rationality of the predicted amino acid atom model is ensured, accurate prediction of the end-to-end all-differentiable amino acid internal atom structure is finally realized, certain superiority is achieved, and the atomic model effect predicted by a plurality of tests is verified. In addition, the improvement effect in model building in middle and low resolution is also very obvious.

The invention discloses a sparse coding background modeling method. The method adopts a discriminative atom model method for carrying out background modeling on images, and comprises the following steps that 1, collected images are divided into a plurality of image blocks, and the image blocks are subjected to sparse coding; 2, on the basis of the sparse coding model of the images, discriminative atoms are found out from atoms in a sparse coding dictionary by using a frequency-inverse file frequency (tf-idf) statistics analysis method; 3, the selected discriminative atoms are used for completing the image background rebuilding. The technical scheme is adopted, so the image background modeling method provided by the invention has the advantages that the average information quantity and frequency-inverse file frequency (tf-idf ) technology is utilized for carrying out statistics analysis on the atoms in the sparse coding dictionary on the basis of the image sparse coding model, the atoms carrying the discriminative information, i.e. the discriminative atoms are found out, and the discriminative atoms are used for rebuilding the image background information.

The invention discloses a tree atom model structure and a method for constructing a service model by using the tree atom model structure and relates to the field of computers, in particular to the technical field of data modeling of a computer management information system. The tree atom model structure is a model structure which is different from the conventional entity relationship model; and by using the model structure, data model structures which are established for the same service have consistency, and different data model structures cannot be generated. In the tree atom model structure, attributes are separated from relationships, a minimum attribute set is managed by using atoms, and the relationships are managed by using a tree structure. The tree atom model structure has high modeling consistency and solves the problem of inconsistency caused by description of the data models of the same service by using the entity relationship model.

The present invention discloses a molecular structure and chemical bond classification assembling model for chemical teaching. The model comprises an atom model and a chemical bond model, the atom model is made of elastic rubber and is configured to differentiate the atomic species according to different colors and radiuses, and a plurality of jacks are uniformly arranged at the surface of the atom model; the chemical bond model comprises a [Sigma]-bond model and a [Pi]-bond model, the [Sigma]-bond model is made of rigid plastic materials, the [Pi]-bond model is made of elastic rubber materials, the chemical bond model is a rod-shaped configuration and two ends of the chemical bond model are provided with plugs, the middle portion of the chemical bond model are provided with breaking points, the breaking points are connected through flexible glue sleeve, and the breaking points are configured to demonstrate the broken bond re-connection process of the chemical bonds in the chemical reaction. The molecular structure and chemical bond classification assembling model for chemical teaching can be used for demonstration of a molecular structure and chemical reaction process in the chemical teaching to allow teaching to be more visual and clear, facilitate deep understanding of students to the chemical reaction principle and process and improve the teaching effect.

A method for building a data model with integrity based on a tree-shaped atomic model structure relates to the field of computers, in particular to computer management information system service modeling technology. The method includes: firstly, completing definition of data domains, definition of atoms and atomic entities, definition of expression atom types, definition of expression character string rules and definition of expression operational characters in a system; secondly, decomposing atomic entities of a service model and building the service model according to service attributes; thirdly, listing and defining attributes of the decomposed atomic entities in the system according to rules of the data domain definition, the atom and atomic entity definition, the expression atom type definition, the expression character string definition and expression operational character definition; and lastly, building entity integrity, referential integrity and user-defined integrity of the service model.

A coarse grain model that mimics a lipid molecule, such as dimyristoylphosphatidylcholine (DMPC), is used to simulate self-assembly of a lamellar bilayer starting from a disordered configuration. The coarse grain model is orders of magnitude less demanding of CPU time compared to all-atom models. An initial bilayer-like structure is generated from a disordered configuration of the coarse grain models using a Monte Carlo simulation. The initial bilayer-like structure is refined using a molecular dynamics simulation. For relatively small systems, the molecular dynamics simulation can be performed under constant volume or constant pressure conditions. For larger systems, the molecular dynamics simulation is preferably performed under constant pressure conditions.

The invention relates to a semantic mapping-based combination simulation method and device, equipment and a medium, and the method comprises the steps: obtaining a combination simulation task, wherein the combination simulation task comprises a plurality of simulation events, and each simulation event is formed by connecting a plurality of simulation parts; converting the simulation parts into atomic models by defining internal execution logic and external interface logic of the simulation parts, and converting the combination simulation task into a semantic layer combination simulation model; according to the combination simulation task, obtaining a pre-stored grammar layer combination simulation model; and according to the semantic layer combination simulation model and the grammar layer combination simulation model, obtaining a mapping relation of conversion from the semantic layer to the grammar layer, establishing an executable layer combination simulation model corresponding to each simulation event, and inputting the executable layer combination simulation models into a simulation system for combination simulation. By adopting the method, the relation between simulation system construction and simulation context constraint can be established, the modeling process is simple and rapid, and modeling results are convenient to combine.

A molecular modeling kit provides a system for molecular modeling that represents exclusion between resonance structures in a molecule and permits their rotation, providing an informative tool for describing resonance in a classroom or other learning environment. The kit includes atom modeling components and bond connector components that are connected together to form models of molecules. The atom modeling components or the bond connector components include a mechanical exclusion feature that prevents simultaneous connection of two bond connector components to represent two pi-bonds formed with a single atom in a single plane.

Educational atom models which are attached to a plurality of filaments, to which each end is attached a self-orienting magnet. The magnet is comprised of one magnet or a plurality of magnets, such that the assembly can orient to align, attract and bond to a magnet attached to the end of another filament. The atom models can mimic chemical bonds when a magnet assembly from one atom model orients, attracts and bonds to a magnet from a different atom model. The bonding between magnets more accurately mimics the formation of chemical bonds in terms of force, energy, bonding-electron origin, speed, spontaneity, and atoms' ability to form double and triple bonds. The models are educationally engaging resulting in better learning outcomes.

The invention discloses a method for obtaining stable DNA tetrahedron synthesis parameters based on modeling. The method comprises the following steps: counting the number of branches of a DNA tetrahedron and the number of intersections on each side of the DNA tetrahedron; constructing a DNA tetrahedron nanocage all-atom model by utilizing a mathematical chain ring diagram; processing the DNA tetrahedron nano-cage all-atom model by using Gromacs software, carrying out integrity and stability detection on the constructed model to obtain the number of branches, the number of intersections and the total number of nucleotides of the DNA tetrahedron with integrity and stability. According to the method, the synthesis parameters of a stable DNA tetrahedron can be obtained, and the synthesis of the stable DNA tetrahedron can be guided according to synthesis parameters.

The invention discloses a simulation analysis method of a DNA polyhedron with a special branch number, which comprises the following steps of counting the branch number of the DNA polyhedron, drawinga corresponding chain ring diagram, constructing a whole atom model of the DNA polyhedron by using software NanoEnginerer-1, performing molecular dynamics simulation on the DNA polyhedron model by using software NAMD, and analyzing a simulation result by using software Gromacs. The method can be used for judging the stability of the DNA polyhedron with the special branch number and the influence of different topological structures on the property of the DNA polyhedron. The method can be used for judging the stability of the DNA polyhedron with the special branch number, and certain theoreticalsupport is provided for experimental synthesis.

The invention discloses a multi-scale modeling calculation method of a bearing steel material M50 alloy, and belongs to the field of multi-phase alloy multi-scale modeling. Comprising the following steps: delimiting a sample observation area; carrying out phase type and distribution identification and elemental composition and crystal structure analysis on the sample in the observation area to obtain a mesoscopic element mass ratio and elemental compositions of different phases; establishing an atomic scale model of a single phase according to the phase type and the crystal structure; establishing an equation through the mesoscopic element mass ratio and phase element composition, and solving the number of each phase in the atomic model and the proper size of an iron matrix; randomly inserting several phase structures into the iron matrix according to the obtained phase proportion, and optimizing the structure to obtain a micro-mesostructure model of the bearing steel material M50 alloy; various properties of the alloy can be simulated on the mesoscale based on the model, and the structural transformation process of the alloy on the atomic scale during heat treatment and damage and the damage mechanism of the M50 alloy can be simulated and observed.