Multiscale enhanced sampling for protein systems: An extension via adiabatic separation
Multiscale enhanced sampling for protein systems: An extension via adiabatic separation
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DOI：
10.1016/j.cplett.2016.08.075
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发表时间：
2016-09-16
影响因子：
2.8
通讯作者：
Kidera, Akinori
中科院分区：
文献类型：
--
作者：
Moritsugu, Kei;Terada, Tohru;Kidera, Akinori
多尺度增强采样（MSES）计算全原子（MM）蛋白质系统的构型系综的帮助下耦合到一个粗粒度（CG）模型。为了进一步提高采样效率，在原有的MSES中引入绝热分离近似，采用了高CG温度限制。应用于显式溶剂中chignolin的折叠表明，基于绝热分离的MSES公式正确地采样了正则系综，具有良好的效率和鲁棒性对参数的选择，因此MSES成功地实现了应用于大蛋白质系统的可扩展性。(C)© 2016 Elsevier B.V.版权所有。
Multiscale enhanced sampling (MSES) calculates the configurational ensemble of all-atom (MM) protein systems with the help of coupling to a coarse-grained (CG) model. Here, for further improvement of the sampling efficiency, the approximation of adiabatic separation was introduced to the original MSES, by adopting a high CG temperature limit. An application to the folding of chignolin in explicit solvent demonstrated that the MSES formula based on adiabatic separation correctly sampled the canonical ensemble with excellent efficiency and robustness against the parameter selection, and thus MSES successfully achieved the scalability for applications to large protein systems. (C) 2016 Elsevier B.V. All rights reserved.