Work

Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

Year: 2022

Type: review

Source: Nature Protocols

DOI: 10.1038/s41596-021-00676-1

Authors: Haohao Fu, Haochuan Chen, Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Florence Szczepaniak, Anna Pavlova, Xueguang Shao, James C. Gumbart, François Dehez, Benoît Roux, Wensheng Cai, Christophe Chipot

Institutions: Nankai University, State Key Laboratory of Medicinal Chemical Biology, Centre National de la Recherche Scientifique, University of Illinois Urbana-Champaign, Laboratoire de Physique et Chimie Théoriques, Université de Lorraine, University of Chicago, Georgia Institute of Technology, Argonne National Laboratory, Center for Nanoscale Materials

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, U.S. Department of Health and Human Services, Agence Nationale de la Recherche, National Natural Science Foundation of China, Nankai University, National Institutes of Health, National Institute of Allergy and Infectious Diseases

Awards: G1445601394, G2046165159, 基于人工智能的重要性采样方法及应用研究, Altering Hepatitis B Virus assembly through pharmacological intervention, G7405664548, G8063075859, G8476429284, Computational Studies of Protein-Protein Interactions, G892794816

OpenAlex ID: W4221052422

FWCI: 3.117

Cites: 81

Cited by: 183

Related to: 10