蛋白质分子机器结构的特性分析及去折叠研究

Character Analysis and Unfolding Study of Protein Molecular Machine Structures

分子机器是指由分子尺度的物质构成且能行使某种加工功能的机器,主要构件是蛋白质等生物分子。三维空间结构决定了蛋白质的相关特性和功能,理解蛋白质的氨基酸(残基)序列如何折叠成特定的三维空间结构,即蛋白质结构的折叠机制及其特性对于分子机器的研究具有重要意义。因此,使用一种快速简单的研究蛋白质结构折叠机制信息的模拟方法很有必要。本文主要基于蛋白质的自然状态拓扑,采用高斯网络模型研究了蛋白质GB1,分析了其结构特性及其结构的展开过程,与相关实验和分子动力学模拟数据吻合良好,表明该弹性网络模型适用于蛋白质结构的研究。

Molecular machine is a kind of machine composed of molecular scale materials and can perform a certain processing function.Three-dimensional structure determines the related properties and functions of proteins.How the amino acid(residue) sequence of a protein folds into a specific three-dimensional structure,that is,understanding the folding mechanism and characteristics of protein structure is of great significance for the study of molecular machines.Therefore,it is necessary to use a fast and simple simulation method to study the folding mechanism information of protein structure.In this paper,based on the natural state topology of protein,we use Gaussian network model to study protein GB1 and analyze the structural characteristics of protein GB1 and its unfolding process.The results are in good agreement with experimental data and molecular dynamics simulation data,showing that the elastic network model is suitable for the study of protein structure.