文章基本信息

标题：Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin
本地全文：下载
作者：Patrick Shaffer ; Omar Valsson ; Michele Parrinello 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：2016
卷号：113
期号：5
页码：1150-1155
DOI：10.1073/pnas.1519712113
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：The capabilities of molecular simulations have been greatly extended by a number of widely used enhanced sampling methods that facilitate escaping from metastable states and crossing large barriers. Despite these developments there are still many problems which remain out of reach for these methods which has led to a vigorous effort in this area. One of the most important problems that remains unsolved is sampling high-dimensional free-energy landscapes and systems that are not easily described by a small number of collective variables. In this work we demonstrate a new way to compute free-energy landscapes of high dimensionality based on the previously introduced variationally enhanced sampling, and we apply it to the miniprotein chignolin.
关键词：enhanced sampling ; protein folding ; free-energy calculation ; biomolecular simulation