文章基本信息

标题：Exploring Flory's isolated-pair hypothesis: Statistical mechanics of helix–coil transitions in polyalanine and the C-peptide from RNase A
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作者：Y. Zenmei Ohkubo ; Charles L. Brooks
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：24
页码：13916-13921
DOI：10.1073/pnas.2334257100
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：To evaluate Flory's isolated-pair hypothesis in the context of helical peptides, we explore equilibrium conformations of -helix-forming polypeptides as a function of temperature by means of replica exchange molecular dynamics in conjunction with the CHARMM/GB implicit solvent force field and the weighted histogram analysis method. From these simulations, Zimm-Bragg parameters, s and {sigma