An ensemble conformational selection strategy adaptive method for protein structure prediction

Abstract

An adaptive protein structure prediction method based on an ensemble conformation selection strategy. Firstly, the secondary structure information of the query sequence and the contact information between residues are predicted, and a fragment library is constructed; secondly, a similarity scoring function based on the secondary structure information and a residue-based Inter-basic contact evaluation function, design crossover, mutation, selection strategy, design selection strategy based on secondary structure similarity and energy, use population secondary structure similarity convergence, design adaptive probability function of three selection strategies; finally according to The population secondary structure similarity scoring function value, residue contact evaluation function value and energy value realize the population update, and the adaptive protein structure prediction method using the ensemble conformation selection strategy can effectively improve the sampling ability of the algorithm, and the conformation can form a good Secondary structure, predicted low energy conformation. The invention provides an ensemble conformation selection strategy self-adaptive protein structure prediction method with high prediction accuracy.

Description

technical field [0001] The invention relates to the fields of bioinformatics, intelligent information processing, computer application, and protein structure prediction, and in particular to a protein structure prediction method adaptive to an ensemble conformation selection strategy. Background technique [0002] Protein molecules play a vital role in the process of biological and cellular chemical reactions. Their structural models and bioactive states have important implications for our understanding and cure of many diseases. Only when proteins are folded into a specific three-dimensional structure can they produce their unique biological functions. To understand the function of a protein, it is necessary to obtain its three-dimensional structure. Therefore, obtaining the three-dimensional structure of proteins is crucial to human beings. In 1961, Anfinsen proposed the innovative theory that the amino acid sequence determines the three-dimensional structure of proteins...

AI Technical Summary

Problems solved by technology

[0005] In order to overcome the defects of inaccurate energy function and low prediction accuracy of existing protein structure prediction methods, the present invention provides an adaptive protein structure prediction method with high prediction accuracy and an ensemble conformation selection strategy

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