蛋白质结构与功能研究中的分子模拟技术

Molecular Modeling Methodology in Protein Structure and Function Research

分子模拟技术为蛋白质的研究提供了一种崭新的手段,在理论上解决了结构预测和功能分析以及蛋白质工程实施方面所面临的难题。它在蛋白质的结构预测和模建工作中占有举足轻重的地位,实现了生物技术与计算机技术的完美结合。本文简要阐述了该技术的基本步骤和工作原理,并以目前应用最广的生物大分子领域的商品化分子模拟软件Accelrys公司基于Linux系统开发的InsightII为例,介绍了相关程序模块的功能和作用,同时结合该技术在蛋白质的结构预测和模建、结构与功能关系分析、分子设计等过程中的开发与应用,加以具体说明和展望。

Molecular modeling methodology has inspired much new hope for the researches of protein, for it solves the problem in the protein structure prediction, function analysis and protein engineering theoretically. It has successfully applied computer technology in the field of biology and played the key role in the protein structure prediction and function researches. This paper describes basic principle and steps of such modeling methodology, introduces the function of software modules using molecular modeling commercial software Insight Ⅱ as an example which is developed by Accelits Company basing on LintLx operating system, and also illuminates further current application and prospect of such technology in modeling prediction, function analysis and molecules interaction.