Cation-π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field

被引：68

作者：

Khan, Hanif M. ^{[1
,2
]}

MacKerell, Alexander D., Jr. ^{[3
]}

Reuter, Nathalie ^{[2
,4
]}

机构：

[1] Univ Bergen, Dept Biol Sci, N-5020 Bergen, Norway

[2] Univ Bergen, Dept Informat, Computat Biol Unit, N-5020 Bergen, Norway

[3] Univ Maryland, Sch Pharm, Dept Pharmaceut Sci, Baltimore, MD 21201 USA

[4] Univ Bergen, Dept Chem, N-5020 Bergen, Norway

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2019年 / 15卷 / 01期

基金：

美国国家卫生研究院;

关键词：

SINORHIZOBIUM-MELILOTI; MOLECULAR-DYNAMICS; RECOGNITION; CHOLINE; MODELS; LYSINE; SITE;

D O I：

10.1021/acs.jctc.8b00839

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Cation-pi 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-pi indole-choline and indole-trimethylated lysines interactions relevant for protein-ligand, protein membrane, and protein-protein interfaces.

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收藏

页码：7 / 12

页数：6

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