Three-dimensional molecular structure deformation process demonstration method based on MSS

Abstract

The invention discloses a three-dimensional molecular structure deformation process demonstration method based on MSS. The method comprises the steps of constructing a three-dimensional molecular skinsurface through a graphics processor to form a molecular structure view, and utilizing a skin flow complex to split the molecular skin surface to accelerate the formation of the molecular skin surface to obtain the fast molecular structure view; collecting molecular structure samples, including a large number of molecular structure samples of low molecular weight compounds, according to the collected molecular structure samples, the incremented sampling is carried out on the structure space to construct the shape space based on the molecular skin surface; dividing the whole deformation path into several sub-paths. In each sub-path, the source shape and the target shape are very close to each other, resulting in many effective deformation paths. When the source file and the target file arespecified, a variety of effective deformation paths are used to demonstrate the deformation process. The method of the invention improves the calculation speed of molecular visualization and realizescontrollable deformation process on the basis thereof.

Description

technical field [0001] The invention relates to the technical field of computer graphics, in particular to an MSS-based three-dimensional molecular structure deformation process demonstration method. Background technique [0002] As an important part of scientific visualization, molecular visualization is playing an important role in the field of computer-aided bioinformatics. Molecular visualization software (such as Pymol, VMD, chimera, etc.) uses computer graphics technology to display the three-dimensional model of molecules on the screen, helping people better understand and learn the role of different molecular structures in bioinformatics. There are many specific forms of molecular structure, and the common forms of realization include ball and stick model, ribbon model, molecular surface model and so on. In the prior art, in the mainstream molecular visualization software, the molecular surface model often uses a solvent-excluded surface, the selection surface is na...

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Problems solved by technology

[0010] In view of this, the present invention aims at the problem that the controllable deformation path exists in the above-mentioned prior art, and provides an MSS-based three-dimensional molecular structure deformation process demonstration method with a controllable deformation path, and at the same time reduces the deformation process of the three-dimensional molecular structure. amount of calculation

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