.png){kind=icon}
返回
Enhanced sampling in molecular dynamics
.png){kind=icon}
OA
AI
DOI：10.1063/1.5109531.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Although molecular dynamics simulations have become a useful tool in essentially all fields of chemistry, condensed matter physics, materials science, and biology, there is still a large gap between the time scale which can be reached in molecular dynamics simulations and that observed in experiments. To address the problem, many enhanced sampling methods were introduced, which effectively extend the time scale being approached in simulations. In this perspective, we review a variety of enhanced sampling methods. We first discuss collective-variables-based methods including metadynamics and variationally enhanced sampling. Then, collective variable free methods such as parallel tempering and integrated tempering methods are presented. At last, we conclude with a brief introduction of some newly developed combinatory methods. We summarize in this perspective not only the theoretical background and numerical implementation of these methods but also the new challenges and prospects in the field of the enhanced sampling.
Keyword:
COARSE-GRAINED MODELS
FREE-ENERGY
COMPUTER-SIMULATION
LOCAL ELEVATION
FOLDING PATHWAY
RARE EVENTS
WATER
EFFICIENT
OPTIMIZATION
DEPENDENCE
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
Transition from reversible to irreversible attachment during biofilm formation by Pseudomonas fluorescens WCS365 requires an ABC transporter and a large secreted protein 荧光假单胞菌 WCS365在生物膜形成过程中从可逆附着转变为不可逆附着需要ABC转运蛋白和大的分泌蛋白
PREAI
分享收藏
Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories.png)
ACS CENTRAL SCIENCEOAAI
ACS CENTRAL SCIENCEIF10.4
OAAI分享收藏Challenges to the efficacy of forestry and wildlife policies in Ghana for environmental protection: A review加纳林业和野生动物政策在环境保护方面的有效性挑战：一项综述OAAI
OAAI分享收藏
查看更多内容