Can Free Energy Perturbation Simulations Coupled with Replica-Exchange Molecular Dynamics Study Ligands with Distributed Binding Sites?

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作者： Christopher,Lockhart ^[1] ; Xingyu,Luo ^[1] ; Audrey,Olson ^[1] ; Bryan M,Delfing ^[1] ; Xavier E,Laracuente ^[1] ; Kenneth W,Foreman ^[2] ; Mikell,Paige ^[2] ; Kylene,Kehn-Hall ^[3] ; Dmitri K,Klimov ^[1]

作者单位： School of Systems Biology, George Mason University, Manassas, Virginia 20110, United States. ^[1] Department of Chemistry and Biochemistry, George Mason University, Fairfax, Virginia 22030, United States. ^[2] Department of Biomedical Sciences and Pathobiology, Virginia-Maryland College of Veterinary Medicine, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, United States.;Center for Emerging, Zoonotic, and Arthropod-Borne Pathogens, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, United States. ^[3]

主题词分子动力学模拟(Molecular Dynamics Simulation);配体(Ligands);蛋白质结合(Protein Binding);结合部位(Binding Sites);熵(Entropy);热力学(Thermodynamics)

DOI 10.1021/acs.jcim.3c00631

PMID 37531558

发布时间 2024-08-15

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