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使用快速质子传输及其他反应方法(RAPTOR)软件包对复杂反应性进行的分子动力学模拟

Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package.

作者信息

Kaiser Scott, Yue Zhi, Peng Yuxing, Nguyen Trung Dac, Chen Sijia, Teng Da, Voth Gregory A

机构信息

Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, United States.

NVIDIA Corporation, Santa Clara, California 95051, United States.

出版信息

J Phys Chem B. 2024 May 23;128(20):4959-4974. doi: 10.1021/acs.jpcb.4c01987. Epub 2024 May 14.

Abstract

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system's bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

摘要

模拟诸如纳秒到微秒及更长时间尺度上的质子传输等化学反应现象是一项具有挑战性的任务。目前的方法无法常规地达到这些时间尺度,并且传统分子动力学方法具有固定的键合排列,无法解释系统键合拓扑结构的变化。在用于LAMMPS分子动力学代码的质子传输及其他反应快速方法(RAPTOR)软件包中实现的多尺度反应分子动力学(MS-RMD)方法,提供了一种以统计精度常规采样更长时间尺度反应模拟数据的方法。RAPTOR还可以与增强采样方法相结合,以推动模拟朝着反应性稀有事件的分析方向发展,并且已经开发了许多集体变量(CVs)来促进这一点。本文回顾了该方法的关键进展,包括GPU加速工作和用于模拟水线形成的新型CVs,以及该方法的近期应用,这些应用展示了其通用性和稳健性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8dc7/11129700/1fad283e6baf/jp4c01987_0001.jpg

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