作者
Yinglong Miao, William Sinko, Levi Pierce, Denis Bucher, Ross C Walker, J Andrew McCammon
发表日期
2014/7/8
期刊
Journal of chemical theory and computation
卷号
10
期号
7
页码范围
2677-2689
出版商
American Chemical Society
简介
Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20kBT) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost …
引用总数
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学术搜索中的文章
Y Miao, W Sinko, L Pierce, D Bucher, RC Walker… - Journal of chemical theory and computation, 2014