Population protein structure prediction method based on residue contact information

Abstract

A population protein structure prediction method based on residue contact information. Under the framework of the evolutionary algorithm, firstly, a test conformation is generated by exchanging fragments in the conformation. Secondly, the residue contact information of a target protein is predicted according the sequence information, and a residue contact energy function is designed to score the conformation; the residue contact energy is used to guide a selection process of the conformation, that is, if the energy of the test conformation is less than the energy of the target conformation, the test conformation is directly accepted, otherwise the residue contact energy is further compared; the residue contact energy of the test conformation is small, the test conformation is accepted, otherwise, acceptation is performed according to the Boltzmann probability so as to instruct the algorithm to sample a conformation with lower energy and a more reasonable structure. The conformation selection is guided by the residue contact energy, thereby alleviating the prediction error caused by the inaccuracy of the energy function. The invention provides a population protein structure prediction method based on residue contact information with high prediction accuracy.

Description

technical field [0001] The invention relates to the fields of bioinformatics and computer applications, and in particular to a group protein structure prediction method based on residue contact information. Background technique [0002] There are many proteins (long chains formed by more than 20 amino acids) in biological cells. These macromolecules play an important role in living organisms and are crucial for completing biological functions. Determination of protein structures is therefore a fundamental step in understanding the function of these important building blocks of life. Although proteins are composed of long chains of one or more amino acid residues, they can only have corresponding activities and corresponding biological functions if they are folded to form a specific spatial structure. Therefore, the prediction of protein structure is crucial for the design of new proteins, drug design, prediction of protein stability, and modeling of protein-protein interact...

AI Technical Summary

Problems solved by technology

[0007] In order to overcome the shortcomings of low sampling efficiency and low prediction accuracy of existing protein structure prediction methods, the present invention introduces residue-residue contact information to guide conformational space optimization under the framework of the basic differential evolution algorithm, and proposes a method with high efficiency A population protein structure prediction method based on residue contact information with high prediction accuracy

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