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Monte Carlo simulation-based protein thermomechanical-analysis method

A technology of Monte Carlo simulation and thermodynamic analysis, applied in the field of protein thermodynamic analysis based on Monte Carlo simulation, can solve the problems of insufficient calculation accuracy and speed

Active Publication Date: 2014-04-02
SHENZHEN INST OF ADVANCED TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] The present invention aims to overcome the shortcomings of insufficient calculation accuracy and speed in protein thermodynamic analysis in the prior art, and provides a protein thermodynamic analysis method based on Monte Carlo simulation

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Embodiment Construction

[0061] In order to make the object, technical solution and advantages of the present invention clearer, the present invention will be further described in detail below in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described here are only used to explain the present invention, not to limit the present invention.

[0062] In addition, the technical features involved in the various embodiments of the present invention described below may be combined with each other as long as they do not constitute a conflict with each other.

[0063] The present invention provides a method for analyzing protein thermodynamics based on Monte Carlo simulation, referring to figure 1 It is shown that the method mainly includes two basic steps: step A to determine the protein energy model; and step B to simulate and calculate the protein system density of states.

[0064] In step A, the ECEPP energy force field model and angular ...

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Abstract

The invention relates to the technical fields of biological computing and Monte Carlo simulation, and particularly discloses a Monte Carlo simulation-based protein thermomechanical-analysis method, which comprises the following steps of A, determining a protein energy model; B, simulating and calculating the state density of a protein system. According to the method, the whole thermomechanical process of protein folding can be efficiently analyzed and researched to further explore and research a protein folding process.

Description

technical field [0001] The invention relates to the technical field of biological calculation and Monte Carlo simulation, and specifically discloses a method for analyzing protein thermodynamics based on Monte Carlo simulation. Background technique [0002] Protein engineering is the frontier of the development of modern biotechnology. Its fundamental purpose is to transform naturally occurring proteins according to people's ideas, or to design new non-natural proteins with special functions according to needs. And one of the important bases of this modification and design is the prediction of protein folding structure. The shape of a protein's folded structure largely determines its possible biological function. That is to say, there is consistency between protein structure and function. Therefore, the prediction and research of protein folding structure is of great significance in the fields of protein engineering and medicine. [0003] Monte Carlo simulation is a widel...

Claims

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Application Information

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IPC IPC(8): G06F19/18
Inventor 彭丰斌魏彦杰张慧玲
Owner SHENZHEN INST OF ADVANCED TECH
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