文章基本信息

标题：Packing helices in proteins by global optimization of a potential energy function
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作者：Marian Nanias ; Maurizio Chinchio ; Jarosław Pillardy 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：2003
卷号：100
期号：4
页码：1706-1710
DOI：10.1073/pnas.252760199
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：An efficient method has been developed for packing -helices in proteins. It treats -helices as rigid bodies and uses a simplified Lennard-Jones potential with Miyazawa-Jernigan contact-energy parameters to describe the interactions between the -helical elements in this coarse-grained system. Global conformational searches to generate packing arrangements rapidly are carried out with a Monte Carlo-with-minimization type of approach. The results for 42 proteins show that the approach reproduces native-like folds of -helical proteins as low-energy local minima of this highly simplified potential function.