Work

BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations

Year: 2021

Type: article

Source: Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.1c00269

Authors: Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot

Institutions: Nankai University, State Key Laboratory of Medicinal Chemical Biology, Centre National de la Recherche Scientifique, University of Illinois Urbana-Champaign, Université de Lorraine

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: closed

Funders: Agence Nationale de la Recherche, National Natural Science Foundation of China, Ministry of Education of the People's Republic of China, China Postdoctoral Science Foundation, Natural Science Foundation of Tianjin City

Awards: G1253940564, Targeting ClpP proteases: From dynamics and function to allosteric modulation by drugs, G1718626995, 基于人工智能的重要性采样方法及应用研究, G768795745, G7805828104, 近红外水光谱组学方法与应用研究

OpenAlex ID: W3158032220

FWCI: 4.301

Cites: 57

Cited by: 85

Related to: 10