Jorgensen William L, Tirado-Rives Julian
Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA.
Proc Natl Acad Sci U S A. 2005 May 10;102(19):6665-70. doi: 10.1073/pnas.0408037102. Epub 2005 May 3.
An overview is provided on the development and status of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems. Some topics that are considered are the form of force fields, their parameterization and performance, simulations of organic liquids, computation of free energies of hydration, universal extension for organic molecules, and choice of atomic charges. The discussion of water models covers some history, performance issues, and special topics such as nuclear quantum effects.
本文概述了用于水、有机和生物分子系统的原子级统计力学及分子动力学模拟的势能函数的发展与现状。所讨论的一些主题包括力场的形式、其参数化及性能、有机液体的模拟、水合自由能的计算、有机分子的通用扩展以及原子电荷的选择。对水模型的讨论涵盖了一些历史、性能问题以及诸如核量子效应等特殊主题。
