摘要
蛋白质在溶液中是多种构象并存的一个热力学系统,不同的构象以一定的概率在不同的态之间互相转变。作为一个热力学体系,不同构象存在的概率受到热力学变量的影响,压强作为一个基本的热力学变量,其变化将影响到蛋白质的构象分布和动力学行为。压强的增大通常会减小蛋白质的体积,从而可以通过增大压强开展对常压下难以观察的构象进行研究,这些构象对于揭示蛋白质的生物学功能具有重要意义。以朊蛋白为研究对象,通过分子动力学模拟方法研究高压诱导下蛋白质的构象变化。研究结果表明:水分子在高压下的排列趋向于有序,水分子的有序排列直接影响到与水分子有密切接触残基的动力学行为;高压下水分子能够渗入二级结构的疏水核心,破坏β片层的二级结构。揭示高压诱导下朊蛋白构象转化的分子机制,为蛋白质的高压变性研究提供理论依据。
Protein in solution is a thermodynamic system in which many kinds of conformations coexist.Different conformations transform each other in certain probability.As a thermodynamic system,the probability of different conformations is affected by the thermodynamic variables.As a basic thermodynamic variable,the pressure affects the conformational distribution and dynamic behavior of proteins.The increase of pressure usually reduces the volume of protein,so that we can study the conformations which are difficult to observe under atmospheric pressure but of great significance to reveal the biological function of protein.In this paper,prion protein was used to study the conformational changes of protein induced by high pressure through molecular dynamics simulation.The results showed that the arrangement of water molecules tended to be orderly under high pressure,and the orderly arrangement of water molecules directly affected the dynamic behavior of the residues in close contact with them;under high pressure,water molecules can penetrate into the hydrophobic core of the secondary structure and destroy the structure of theβ-sheet.This study revealed the molecular mechanism of high-pressure induced conformational transformation of prion protein and provided theoretical basis for the study of high-pressure denaturation of protein.
作者
和二斌
秦聪
龙德
韩成凤
唐佳
HE Er-bin;QIN Cong;LONG De;HAN Cheng-feng;TANG Jia(School of Physics and Telecommunications Engineering,Yulin Normal University,Yulin 537000,Guangxi,China;Guangxi Universities Key Lab of Complex System Optimization and Big Data Processing, Yulin Normal University,Yulin 537000,Guangxi,China)
出处
《内蒙古师范大学学报（自然科学汉文版）》
CAS
2020年第4期342-347,共6页
Journal of Inner Mongolia Normal University(Natural Science Edition)
基金
广西自然科学基金资助项目(2018GXNSFAA281185)
广西高校中青年教师基础能力提升资助项目(2019KY0586)
玉林师范学院高层次人才科研启动资助项目(G2017005)
国家级大学生创新创业训练计划资助项目(201810606053)。
关键词
高压
蛋白质构象
朊蛋白
分子动力学
high pressure
protein conformations
prion protein
molecular dynamics
