Group conformation space optimization method based on distance spectrum

Abstract

The invention discloses a group conformation space optimization method based on distance spectrum. Firstly, a conformation is initialized, and inquiry sequences are folded freely and an initialized population is generated in a conversion mode in each temperature layer; individuals of the population serve as targeted individuals in sequence in each temperature layer, two individuals which are different from the corresponding targeted individuals are selected to conduct variation, whether variation individuals are accepted or not is judged according to the distance spectrum, testing individuals are generated by the individuals and the targeted individuals, and whether conformation is accepted or not is judged according to energy. After the population is updated, in order to increase diversity of the population, counterpart exchange is conducted on population individuals of two adjacent temperature layers, and by means of continuous updating of the population and the counterpart exchange, a series of semi-stable state conformations are obtained. The prediction accuracy is high, and the complexity is low.

Description

technical field [0001] The present invention relates to the fields of bioinformatics and computer applications, in particular to a method for optimizing population conformation space based on distance spectrum. Background technique [0002] Bioinformatics is a research hotspot in the intersection of life science and computer science. Bioinformatics research results have been widely used in gene discovery and prediction, gene data storage and management, data retrieval and mining, gene expression data analysis, protein structure prediction, gene and protein homology relationship prediction, sequence analysis and comparison, etc. . At present, according to the Anfinsen hypothesis, starting directly from the amino acid sequence, based on the potential energy model, using the global optimization method to search for the minimum energy state of the molecular system, so as to predict the natural conformation of the peptide chain with high throughput and low cost, has become the m...

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Problems solved by technology

[0004] In order to overcome the disadvantages of low sampling efficiency, high complexity, and low prediction accuracy in existing conformation space optimization methods, the present invention proposes a population conformation space optimization method based on distance spectrum. Under the framework of the basic differential evolution algorithm, Introduce a distance spectrum representing the mutual distance of residues at each position in space to improve the effectiveness of the conformational space optimization algorithm. The distance spectrum is based on the sequence spectrum, secondary structure type, and solvent accessibility of the residues in the query sequence and the template properties, central atom dihedral angles, etc.

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