高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (8): 1406.

• 论文 • 上一篇    下一篇

SARS病毒E蛋白的计算机模拟的初步研究

陈彦涛, 罗钟琳, 丁建东   

  1. 复旦大学高分子科学系, 聚合物分子工程教育部重点实验室, 上海 200433
  • 收稿日期:2003-05-09 出版日期:2003-08-24 发布日期:2003-08-24
  • 通讯作者: 丁建东(1965年出生),男,博士,教授,博士生导师,主要从事与蛋白质相关的生物信息学研究以及生物医用高分子材料的研究和开发.E-mail:jdding1@fudan.edu.cn E-mail:jdding1@fudan.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29825109,20174006);高等学校青年教师教学和科研奖励基金;国家“九七三”项目(批准号:G1999054306-03);“八六三”项目(批准号:2001AA215451);上海市科技发展基金(批准号:02DZ11010)资助

Preliminary Computer Simulation of Spatial Structure of SARS Coronavirus E-protein

CHEN Yan-Tao, LUO Zhong-Lin, DING Jian-Dong   

  1. Department of Macromolecular Science, Key Laboratory of Molecular Engineering of Polymers of Educational Ministry, Fudan University, Shanghai 200433, China
  • Received:2003-05-09 Online:2003-08-24 Published:2003-08-24

PDF (PC)

被引次数

10

摘要： 以粗粒化的多肽链模型进行了SARS病毒包膜中E蛋白的计算机模拟,描述了该蛋白质空间构象的概貌.首先扩展了多肽链的HP模型,使之能够用于研究在水或脂环境下蛋白质折叠的行为,并且考虑了全部氨基酸残基疏水相互作用能的差异.相关格子链的MonteCarlo模拟显示了很高的计算效率.模拟再现了蛋白质的coil-globule转变,验证了蛋白质序列分布的重要性.结果表明,在水环境中,E蛋白质空间结构由紧致的疏水内核和部分向外延伸的亲水片段组成;在脂环境中,中部疏水片段会成为向外延伸的环,而当两侧紧致的亲水片段分开时,则形成桥.

关键词: 蛋白质折叠, 计算机模拟, 高分子构象统计, SARS冠状病毒, 生物信息学

Abstract: The HPcoarse-grained model has been applied to study three-dimensional spatial structures of a protein via lattice Monte Carlo simulation, in which residues exhibit different hydropathical energies.Reversed HPmodel has also been introduced to deal with protein under a lipid environment.The simulation approach seems very efficient.Preliminary computer experiment has been performed to study E-protein which is believed in the envelope of SARS(Severe Acute Respiratory Syndrome) associated coronavirus.Coil-globule transition has been reproduced in E-protein under a completely aqueous or lipid environment.Heterogeneity of this 76-residue polypeptide is verified to be important.Aqueous environment results in a hydrophobic core and hydrophilic loops.In contrast, lipid environment makes central segment as bridge or loop linking two relatively hydrophilic marginal segments.

Key words: Protein folding, Computer simulation, Macromolecular conformation statistics, SARS coronavirus, Bioinformatics

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