Work

Recent developments and applications of the CHARMM force fields

Year: 2011

Type: article

Abstract: 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.

Source: Wiley Interdisciplinary Reviews Computational Molecular Science

DOI: 10.1002/wcms.74

Authors: Xiao Zhu, Pedro E. M. Lopes, Alexander D. MacKerell

Institution: University of Maryland, Baltimore

Language: English

Topic: Protein Structure and Dynamics

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

Funder: National Institute of General Medical Sciences

Awards: Polarizable Force Field for Proteins and Lipids, Oligonucleotide Conformational Heterogeneity, Carbohydrate force fields for structure, dynamics and molecular recognition