Cation-π interactions between methylated ammonium groups and tryptophan in the CHARMM36 additive force field.

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TitleCation-π interactions between methylated ammonium groups and tryptophan in the CHARMM36 additive force field.
Publication TypeJournal Article
Year of Publication2018
AuthorsKhan, HMuhammad, Mackerell, AD, Reuter, N
JournalJ Chem Theory Comput
Date Published2018 Dec 18
ISSN1549-9626
Abstract

Cation-π interactions between tryptophan and choline or trimethylated lysines are vital for many biological processes. The performance of the additive CHARMM36 force field against target quantum mechanical data is shown to reproduces QM equilibrium geometries but required modified Lennard-Jones potentials to accurately reproduce the QM interaction energies. The modified parameter set allows accurate modeling, include free energies, of cation-π indole-choline and indole-trimethylated lysines interactions relevant for protein-ligand, protein-membrane and protein-protein interfaces.

DOI10.1021/acs.jctc.8b00839
Alternate JournalJ Chem Theory Comput
PubMed ID30562013
Grant ListR01 GM070855 / GM / NIGMS NIH HHS / United States
R01 GM072558 / GM / NIGMS NIH HHS / United States