2016年9月
Multiscale enhanced sampling for protein systems: An extension via adiabatic separation
CHEMICAL PHYSICS LETTERS
- ,
- ,
- 巻
- 661
- 号
- 開始ページ
- 279
- 終了ページ
- 283
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/j.cplett.2016.08.075
- 出版者・発行元
- ELSEVIER SCIENCE BV
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.
- リンク情報
- ID情報
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- DOI : 10.1016/j.cplett.2016.08.075
- ISSN : 0009-2614
- eISSN : 1873-4448
- Web of Science ID : WOS:000385332600049