期刊
CHEMICAL PHYSICS LETTERS
卷 381, 期 3-4, 页码 512-518出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2003.10.013
关键词
-
This work presents a self-guided Langevin dynamics simulation method. The guiding force is calculated as a local average of the friction forces during a self-guided Langevin dynamics simulation. Three parameters, the local average time, t(L), the guiding factor, lambda, and the collision frequency, gamma, control a self-guided Langevin dynamics simulation. It is demonstrated through three model systems that this simulation method has an enhanced conformational search ability while has little alteration in conformational distribution when the guiding factor is chosen within the limit of lambdagamma < 1 ps(-1). This method is well suited for simulation studies where extensive conformational searching is required. Published by Elsevier B.V.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据