Multidimensional potentials of mean force from biased experiments along a single coordinate.
Multidimensional potentials of mean force from biased experiments along a single coordinate.
复制标题
来自沿单个坐标的有偏实验的平均力的多维势。
DOI：
10.1021/jp068656n
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
Minh,DavidDL
中科院分区：
文献类型：
--
作者：
Minh,DavidDL
External biasing forces are often applied to enhance sampling in regions of phase space which would otherwise be rarely observed. While the typical goal of these experiments is to calculate the potential of mean force (PMF) along the biasing coordinate, here I present a method to construct PMFs in multiple dimensions and along arbitary alternative degrees of freedom. A protocol for multidimensional PMF reconstruction from nonequilibrium single-molecule pulling experiments is introduced and tested on a series of two-dimensional potential surfaces with varying levels of correlation. Reconstruction accuracy and convergence from several methodsthis new protocol, equilibrium umbrella sampling, and free diffusionare compared, and nonequilibrium pulling is found to be the most efficient. To facilitate the use of this method, the source code for this analysis is made freely available.
影响因子：
3
作者：
Lee, Min Hyeock;Shin, Gye Hwa;Park, Hyun Jin
通讯作者：
Park, Hyun Jin