A Protein Structure Prediction Method Based on Dihedral Angle Information Assisted Energy Function Selection

Abstract

A protein structure prediction method based on dihedral angle information assisted energy function selection. First, dihedral angle information is extracted from the Ramachandran plot corresponding to protein residues; secondly, the energy function and dihedral angle in the Rosetta algorithm are used The information evaluates the conformation; then, give the two scores different weights, design a new scoring function, and use this scoring function to select the conformation after the fragment assembly, thereby reducing the impact of the inaccurate energy function on the three-dimensional structure of the protein. Finally, the conformation is searched globally and locally, and the local structure is enhanced on the basis of ensuring the global topological structure of the conformation, so as to obtain more structures close to the natural state. The invention provides a protein structure prediction method based on dihedral angle information assisted energy function selection with good sampling ability and high prediction accuracy.

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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