前言：分子系统增强采样的专题。

Preface: Special Topic on Enhanced Sampling for Molecular Systems.

机构信息

SISSA, Via Bonomea 265, I-34136 Trieste, Italy and ICTP, Strada Costiera 11, I-34100 Trieste, Italy.

Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.

出版信息

J Chem Phys. 2018 Aug 21;149(7):072001. doi: 10.1063/1.5049669.

DOI:10.1063/1.5049669

PMID:30134673

Abstract

This special topic highlights recent developments in enhanced sampling methods for molecular-level simulations of chemical and biological systems. These methods are designed to enable more efficient exploration of phase space and extend the time scales that can be explored by simulations.

摘要

本专题重点介绍了化学和生物系统分子水平模拟中增强采样方法的最新进展。这些方法旨在提高相空间的探索效率，并扩展模拟可以探索的时间尺度。