Search method of variable-step-size protein conformational space on the basis of copy exchange

Abstract

The invention discloses a search method of a variable-step-size protein conformational space on the basis of copy exchange. A strategy of a variable step size and copy exchange is adopted to search the protein conformational space, and different fragment assembly (FA) step sizes and Monte Carlo (MC) disturbance step sizes are given to different energy layers according to the weights of the energy layers. A big FA step size and a small MC step size are used in a high-energy area in the conformational space, and as the conformational search gradually approaches a low-energy area, the FA step size and the MC step size are changed, and a small FA step size and a big MC step size are used in the low-energy area. Meanwhile, temperature is layered in the conformational space, and corresponding Metropolis criterions are adopted in different temperature layers to judge whether to receive a current conformation or not. A capability of the conformation on jumping out of a local minimum point is enhanced, and meanwhile, the diversity of individuals is kept so as to enhance the search capability of near-native conformation in the conformational space.

Description

technical field [0001] The invention relates to the field of bioinformatics and computer application, in particular to a method for searching protein conformation space with variable step length based on copy exchange. 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. Therefore, to understand the function of a protein, it is necessary to obtain its three-dimensional structure. [0003] Protein tertiary structure prediction is an important task in bioinformatics. At present, protein structure prediction methods can be roughly divided into two categories, template-based methods and non-template-based methods. Among them, the non-template-based ab initio...

AI Technical Summary

Problems solved by technology

[0005] In order to overcome the shortcomings of low conformation update accuracy and poor search ability of existing protein structure prediction methods, the present invention proposes to use a variable-step protein conformation space search method based on copy exchange under the low-energy guided tree search framework to enhance It improves the ability of the conformation to jump out of the local minimum point while maintaining the diversity of individuals, thereby enhancing the ability to search for near-native conformations in the conformation space

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