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Recent Developments and Applications of the CHARMM force fields.
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2011-06-28 , DOI: 10.1002/wcms.74
Xiao Zhu 1 , Pedro E M Lopes , Alexander D Mackerell
Affiliation  

Empirical force fields commonly used to describe the condensed phase properties of complex systems such as biological macromolecules are continuously being updated. Improvements in quantum mechanical (QM) methods used to generate target data, availability of new experimental target data, incorporation of new classes of compounds and new theoretical developments (eg. polarizable methods) make force-field development a dynamic domain of research. Accordingly, a number of improvements and extensions of the CHARMM force fields have occurred over the years. The objective of the present review is to provide an up-to-date overview of the CHARMM force fields. A limited presentation on the historical aspects of force fields will be given, including underlying methodologies and principles, along with a brief description of the strategies used for parameter development. This is followed by information on the CHARMM additive and polarizable force fields, including examples of recent applications of those force fields.

中文翻译:


CHARMM 力场的最新发展和应用。



通常用于描述生物大分子等复杂系统的凝聚相性质的经验力场正在不断更新。用于生成目标数据的量子力学(QM)方法的改进、新实验目标数据的可用性、新类别化合物的结合和新理论发展(例如极化方法)使力场发展成为一个动态的研究领域。因此,多年来 CHARMM 力场发生了许多改进和扩展。本次审查的目的是提供 CHARMM 力场的最新概述。将给出关于力场的历史方面的有限介绍,包括基本方法和原则,以及用于参数开发的策略的简要描述。接下来是有关 CHARMM 加性和极化力场的信息,包括这些力场的最新应用示例。
更新日期:2019-11-01
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