文章基本信息

标题：Brownian Dynamics Simulations of a Wild Type and Mutants of Bovine Pancreatic Trypsin Inhibitors
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作者：Akifumi Oda ; Noriyuki Yamaotsu ; Shuichi Hirono 等
期刊名称：Biological and Pharmaceutical Bulletin
印刷版ISSN：0918-6158
电子版ISSN：1347-5215
出版年度：2008
卷号：31
期号：12
页码：2182-2186
DOI：10.1248/bpb.31.2182
出版社：The Pharmaceutical Society of Japan
摘要：Brownian dynamics simulations of a wild type and mutants of bovine pancreatic trypsin inhibitors were performed using the program brownian . The results of the simulations were consistent with experimentally determined stabilities of these proteins, and the computational times of the simulations were much less than those of molecular dynamics simulations. These results indicate that Brownian dynamics simulations can be useful for investigating structural features of proteins that have some mutants, such as drug-metabolizing enzymes.
关键词：Brownian dynamics;molecular simulation;mutant protein;structure-based drug design