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Cited by 263

The DOI matches its Crossref record; 92 of the 92 references it cites were found in a registry or an index.

Recent developments and applications of the CHARMM force fields

Open access
Zhu, Xiao, Lopes, Pedro E. M., MacKerell, Alexander D.·2012·WIREs Computational Molecular Science
DOI 10.1002/wcms.74
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Abstract

Empirical force fields (FFs) commonly used to describe the condensed‐phase properties of complex systems such as biological macromolecules are continuously being updated. Improvements in quantum mechanical methods used to generate target data, availability of new experimental target data, incorporation of new classes of compounds, and new theoretical developments (e.g., polarizable methods) make FF development a dynamic domain of research. Accordingly, a number of improvements and extensions of the Chemistry at HARvard Molecular Mechanics (CHARMM) FFs have occurred over the years. The objective of the present review is to provide an up‐to‐date overview of the CHARMM FFs. A limited presentation on the historical aspects of FFs 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 FFs, including examples of recent applications of those FFs. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Molecular and Statistical Mechanics > Molecular Mechanics

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Metadata

Authors
Zhu, X., Lopes, P. E. M., & MacKerell, A. D.
Venue
WIREs Computational Molecular Science
Publisher
Wiley
Published
2011-06-28
Volume
2
Issue
1
Pages
167-185
ISSN
  • 1759-0876 (ISSN-L)
  • 1759-0884
DOI
10.1002/wcms.74
OpenAlex
W2129017888
Cited by
263
References
92
FWCI
5.88
Type
journal article
Language
en
Open access
green

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