Chemical reaction parameter calculation method based on computer

Abstract

The invention discloses a computer-based chemical reaction parameter calculation method, which comprises the following steps of: S1, collecting an initial structure of protein in a protein crystal structure file, and obtaining an initial structure file of catalytic enzyme on the basis of the protein crystal structure file; s2, importing the protein initial structure file into AMBER software, performing molecular dynamics simulation, and simulating a protein environment; s3, recording the change of the protein structure under different interference conditions by taking different external environments (such as different pH values and the like) as the interference conditions; s4, importing the protein structure file subjected to molecular dynamics simulation into Gaussian software; and optimizing the structure by using Gaussian software. According to the chemical reaction parameter calculation method based on the computer, the amino acid and substrate effects of the catalytic enzyme in different states are obtained through rapid calculation capability, so that people can better understand the properties of various catalytic enzymes, and later application is facilitated.

Description

technical field [0001] The invention relates to the technical field of biochemistry, in particular to a method for calculating chemical reaction parameters based on a computer. Background technique [0002] Catalytic enzymes can speed up or slow down chemical reactions. Hundreds of different reactions that are carried out simultaneously in a living cell are all completed by a considerable number of enzymes contained in the cell. They show characteristics that general industrial catalysts do not have in terms of catalytic reaction specificity, catalytic efficiency, and sensitivity to temperature and pH value. [0003] The internal environment of animals is complex. In different states, the effect and degree of the same enzyme on the animal body will also change, and these changes are difficult to control. At the same time, due to the large number of chemical elements involved in the animal body, it is impossible to carry out due to cost constraints. One by one experiment, so...

AI Technical Summary

Problems solved by technology

[0004] In order to overcome the problems of troublesome experiments, high time and economic cost, the object of the present invention is to provide a computer-based chemical reaction parameter calculation method, which has the advantages of convenient experiment, low time and economic cost