ct8b00839_si_002.zip (2.71 kB)
Download fileCation‑π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field
dataset
posted on 2018-12-18, 00:00 authored by Hanif M. Khan, Alexander D. MacKerell, Nathalie ReuterCation-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 reproduce QM equilibrium geometries but required
modified Lennard-Jones potentials to accurately reproduce the QM interaction
energies. The modified parameter set allows accurate modeling, including
free energies, of cation-π indole-choline and indole-trimethylated
lysines interactions relevant for protein–ligand, protein–membrane,
and protein–protein interfaces.