Dihedral angle information auxiliary energy function selection based protein structure prediction method

Abstract

The invention discloses a dihedral angle information auxiliary energy function selection based protein structure prediction method. extracting dihedral angle information according to a Ramachandran plot corresponding to a protein residue; performing assessment on conformation by using the energy functions and the dihedral angle information in a Rosetta algorithm; giving different weights to two fractions, designing a new scoring function, and performing selection on the fragment assembled conformation by using the scoring function so that the influence on the three-dimensional structures of proteins due to inexact energy functions can be reduced; and performing global search and local search on the conformation, and performing enhancement on local structures on the basis of guaranteeing the global topological structure of the constellation so that more near-native structures can be obtained. Thus, the dihedral angle information auxiliary energy function selection based protein structure prediction method with good sampling capabilities and high prediction precision can be provided.

Description

technical field [0001] The invention relates to the fields of biological informatics, molecular dynamics simulation, statistical learning and combination optimization, and computer application, and in particular, a protein structure prediction method based on dihedral angle information to assist energy function selection. Background technique [0002] Proteins are the most widely distributed and complex proteins in living organisms and play crucial roles in various life-related processes, such as transport, regulation and defense processes. [0003] Protein structure can be divided into three levels: [0004] 1) The primary structure of a protein refers to the sequence of amino acids in the polypeptide chain. [0005] 2) Secondary structure refers to the highly regular local structure on the actual polypeptide backbone. There are two main types of secondary structure, α-helices and β-strands. [0006] 3) Tertiary structure refers to the three-dimensional structure of mono...

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Problems solved by technology

[0010] In order to overcome the defects of insufficient sampling ability and prediction accuracy of existing protein structure prediction methods, the present invention proposes a protein structure prediction method based on dihedral angle information assisted energy function selection with better sampling ability and higher prediction accuracy. On the basis of the algorithm, a staged fragment assembly is introduced, and a new index is proposed while using the energy function to evaluate the conformation, based on the propensity of the dihedral angle of the Ramachandran plot, through this index As well as the energy function, add two different weights, design a new scoring function, score the conformation after fragment assembly, and judge whether the conformation is accepted according to the Metropolis criterion

This method can effectively reduce the conformational sampling space and improve the low accuracy of protein structure prediction due to the inaccurate energy function

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