Enhanced sampling based on slow variables of trajectory mapping
Enhanced sampling based on slow variables of trajectory mapping
复制标题
基于轨迹映射慢变量的增强采样
DOI：
10.1007/s11433-018-9313-1
复制
发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Zhou Xin
中科院分区：
文献类型：
--
作者：
Zhang ChuanBiao;Ye FangFu;Li Ming;Zhou Xin
Most current enhanced sampling (ES) algorithms attempt to bias a potential energy surface based on preset slow collective variables to improve simulation efficiency. However, due to difficulty in obtaining slow variables in complex molecular systems, approximate slow variables are usually applied in ES, which often fail to achieve the expected high efficiency and sufficient accuracy when reconstructing equilibrium properties. In this paper, we demonstrate that the trajectory mapping (TM) technique has the potential to provide the required slow variables for ES.We illustrate the application of a typical ES algorithm (metadynamics) based on the slow variables constructed from the TM in a hairpin peptide system. In this system, both the equilibrium properties and slow dynamics are accurately obtained within approximately two to three orders of magnitude shorter simulation time than in regular molecular dynamics simulation.
