A configurational bias Monte Carlo method for linear and cyclic peptides
A configurational bias Monte Carlo method for linear and cyclic peptides
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DOI：
10.1080/00268979650026785
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发表时间：
1996-04-20
影响因子：
1.7
通讯作者：
Bader, JS
中科院分区：
文献类型：
--
作者：
Deem, MW;Bader, JS
描述了一种新的构型偏差蒙特卡罗技术，用于肽的模拟，重点是线性和环状肽的生物学相关情况。该方法可以对这些生物分子的扭转自由度进行有效的玻尔兹曼加权采样，这是以前的蒙特卡罗和分子动力学方法无法实现的壮举。
A new configurational bias Monte Carlo technique is described for the simulation of peptides, focusing on the biologically relevant cases of linear and cyclic peptides. The approach leads to efficient, Boltzmann-weighted sampling of the torsional degrees of freedom in these biological molecules, a feat not possible with previous Monte Carlo and molecular dynamics methods.