Multiscale enhanced sampling for protein systems: An extension via adiabatic separation
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- 作者：Kei Moritsugua ; moritugu@tsurumi.yokohama-cu.ac.jp" class="auth_mail" title="E-mail the corresponding author ; Tohru Teradab ; Akinori Kideraa
- 关键词：Multiscale enhanced sampling ; Adiabatic separation ; All-atom model ; Chignolin
- 刊名：Chemical Physics Letters
- 出版年：2016
- 出版时间：16 September 2016
- 年：2016
- 卷：661
- 期：Complete
- 页码：279-283
- 全文大小：774 K
文摘
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MSES is an enhanced sampling method applicable to large protein systems.
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Introduction of adiabatic separation enables further improvement of sampling efficiency.
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Chignolin folding landscape properly calculated by formula with adiabatic separation.