Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.

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作者： E V,Katkova ^[1] ; A V,Onufriev ^[2] ; B,Aguilar ^[3] ; V B,Sulimov ^[4]

作者单位： Dimonta, Ltd., Nagornaya Street 15, Bldg 8, Moscow, 117186, Russia; Research Computer Center, Lomonosov Moscow State University, Leninskie Gory 1,Bldg 4, Moscow, 119992, Russia. Electronic address: katkova@dimonta.com. ^[1] Departments of Computer Science and Physics, Center for Soft Matter and Biological Physics, Virginia Tech, Blacksburg, VA, USA. ^[2] Institute for Systems Biology, Seattle, WA, USA. ^[3] Dimonta, Ltd., Nagornaya Street 15, Bldg 8, Moscow, 117186, Russia; Research Computer Center, Lomonosov Moscow State University, Leninskie Gory 1,Bldg 4, Moscow, 119992, Russia. ^[4]

关键词 Explicit water Implicit solvent models Protein-ligand binding Solvation

主题词配体(Ligands);模型, 分子(Models, Molecular);蛋白质结合(Protein Binding);蛋白质类(Proteins);溶剂(Solvents);热力学(Thermodynamics)

DOI 10.1016/j.jmgm.2016.12.011

PMID 28064081

发布时间 2025-01-06

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