甲铵基团与色氨酸之间的阳离子-π 相互作用在 CHARMM36 添加力场中的研究
Cation-π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field.
机构信息
Department of Biological Sciences , University of Bergen , N-5020 Bergen , Norway.
Computational Biology Unit, Department of Informatics , University of Bergen , N-5020 Bergen , Norway.
出版信息
J Chem Theory Comput. 2019 Jan 8;15(1):7-12. doi: 10.1021/acs.jctc.8b00839. Epub 2018 Dec 28.
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 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.
摘要
色氨酸与胆碱或三甲基赖氨酸之间的阳离子-π 相互作用对许多生物过程至关重要。表明加和 CHARMM36 力场对目标量子力学数据的表现可以再现 QM 平衡几何形状，但需要修改的 Lennard-Jones 势才能准确再现 QM 相互作用能。该修改后的参数集允许对相关于蛋白质-配体、蛋白质-膜和蛋白质-蛋白质界面的阳离子-π 吲哚-胆碱和吲哚-三甲基赖氨酸相互作用进行准确建模，包括自由能。
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