CHARMM General Force Field (CGenFF): A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

By Kenno Vanommeslaeghe, Elizabeth Hatcher, Chayan Acharya, Sibsankar Kundu, Shijun Zhong, Jihyun Shim, E. Darian, Olgun Guvench, Pedro E. M. Lopes, I. Vorobyov and 1 more. 2009

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The widely used CHARMM additive all‐atom force field includes parameters for proteins, nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM force field to drug‐like molecules is presented. The resulting CHARMM General Force Field (CGenFF) covers a wide range of chemical groups present in biomolecules and drug‐like molecules, including a large number of heterocyclic scaffolds. The parametrization philosophy behind the force field focuses on quality at the expense of transferability, with the implementation concentrating on an extensible force field. Statistics related to the quality of the parametrization with a focus on experimental validation are presented. Additionally, the parametrization procedure, described fully in the present article in the context of the model systems, pyrrolidine, and 3‐phenoxymethylpyrrolidine will allow users to readily extend the force field to chemical groups that are not explicitly covered in the force field as well as add functional groups to and link together molecules already available in the force field. CGenFF thus makes it possible to perform “all‐CHARMM” simulations on drug‐target interactions thereby extending the utility of CHARMM force fields to medicinally relevant systems. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology

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Citations in the corpus

Computational approaches in target identification and drug discovery (2016, methodology): “Based on Newtonian mechanics and using force fields such as Amber [77] or CHARMm [78], molecular dynamics simulations can calculate a trajectory of conformations as a function of time.”
Simulations of interfacial processes: recent advances in force field development (2019, background): “Most of these available FFs have been parameterized based on bulk properties [9,10].”
From Proteins to Perturbed Hamiltonians: A Suite of Tutorials for the GROMACS-2018 Molecular Simulation Package [Article v1.0] (2019, background): “To decrease the barrier to performing these important simulations, many "general" or "drug-like" force fields exist, such as the General AMBER Force Field (GAFF) [67], CHARMM General Force Field (CGenFF) [68], and OPLS3 [69], which have well-known methodologies, parameter assignment protocols, and w”
Structure and Dynamics of the M3 Muscarinic Acetylcholine Receptor (2012, methodology): “Force field parameters for tiotropium and QNB were obtained from the CHARMM ParamChem web serve”