Summary
In the context of molecular dynamics simulations of proteins, the term “force field” refers to the combination of a mathematical formula and associated parameters that are used to describe the energy of the protein as a function of its atomic coordinates. In this review, we describe the functional forms and parameterization protocols of the widely used biomolecular force fields Amber, CHARMM, GROMOS, and OPLS-AA. We also summarize the ability of various readily available noncommercial molecular dynamics packages to perform simulations using these force fields, as well as to use modern methods for the generation of constant-temperature, constant-pressure ensembles and to treat long-range interactions. Finally, we finish with a discussion of the ability of these force fields to support the modeling of proteins in conjunction with nucleic acids, lipids, carbohydrates, and/or small molecules.
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Acknowledgments
Financial support from the National Institutes of Health (NIH; R01GM051501 and R01GM070855 to ADM, and F32CA119771 to OG) and from the University of Maryland Computer-Aided Drug Design Center is acknowledged.
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Guvench, O., MacKerell, A.D. (2008). Comparison of Protein Force Fields for Molecular Dynamics Simulations. In: Kukol, A. (eds) Molecular Modeling of Proteins. Methods Molecular Biology™, vol 443. Humana Press. https://doi.org/10.1007/978-1-59745-177-2_4
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