计算肽学  

Computational Peptidology

作　　者：任彦荣[1] 田菲菲[2] 周鹏[3] 

机构地区：[1]重庆第二师范学院生物与化学工程系,重庆400067 [2]西南交通大学生命科学与工程学院,成都610031 [3]电子科技大学神经信息教育部重点实验室生物信息中心,成都610054

出　　处：《化学进展》2012年第9期1674-1682,共9页Progress in Chemistry

基　　金：国家高技术发展计划(863)项目(No.2006AA02Z31);国家自然科学基金项目(No.31200993);重庆市教育委员会资助项目(No.KJ101507)资助

摘　　要：肽作为重要的生理活性物质一直受到相关领域的广泛关注。近年来,由于肽在细胞信号转导中所扮演的中心角色以及作为生物药物靶向蛋白质相互作用网络等特殊性质的发现,再次唤起了人们对肽的浓厚兴趣。与之相伴的是,肽的理论和计算研究工作快速增长,并取得了长足进展。本文以"计算肽学"为主题系统概括了该领域的研究范畴和研究特点,并分别从肽的数据库构建、功能活性预测、分子对接、动力学模拟、结构数据分析、分子设计修饰以及系统生物学行为等几方面分类介绍了计算肽学的主要研究方向和当前发展状况。重点在于探讨采用计算化学和生物信息学方法剖析肽与蛋白质识别和相互作用的分子机制和理化基础,进而为肽类药物设计提供理论指导。此外,本文还提出了计算肽学在肽类纳米材料及生物表面活性剂等领域的潜在应用前景。Peptide is traditionally recognized as an important kind of biologically active substance, which involves in various physiological processes associated with the growth and development of organism. In recent years, however, since it was found that peptide plays a central role in cell signaling and could be exploited as therapeutic drugs targeting protein-protein interaction networks, researchers have redirected their interest to peptide-related topics. In particular, rapidly increasing efforts have been addressed on the use of computational and theoretical methods to investigate the physicochemical properties and biological implications underlying peptide recognition and interaction with protein. Here, we engage the theme ＂ computational peptidology＂ to cover the field where the methods, strategies and protocols of computational chemistry and bioinformatics are employed to study peptides and peptide mimics. A systematic discussion is also addressed on the database configuration, function inference, molecular docking, dynamics simulation, structure analysis, design and modification, and systems biology of peptides. Through this perspective, we lay our emphasis on protein-peptide recognition and binding which are thebasis of peptide-mediated protein interactions and peptidic drug discovery. We also rise the potential applications of computational peptidology in exploring and designing new peptide-based nanomaterials and biological surfactants.

关 键 词：计算肽学 蛋白质/肽相互作用 分子模拟 药物设计 

分 类 号：O641.1[理学—物理化学] Q615[理学—化学]