Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design

• Main Authors: Tan, Y.S, Reeks, J, Brown, C.J, Thean, D, Ferrer Gago, F.J, Yuen, T.Y, Goh, E.T.L, Lee, X.E.C, Jennings, C.E, Joseph, T.L, Lakshminarayanan, R, Lane, D.P, Noble, M.E.M, Verma, C.S
• Other Authors: BIOLOGY
• Format: Article
• Published: American Chemical Society 2020
• Subjects: Benzene; Bins; Computational chemistry; Crystallography; Ligands; Molecular dynamics; Molecules; Probes; X ray crystallography; Detection methods; Molecular dynamics simulations; Predictive power; Protein flexibility; Site identification; Small molecules; Structural data; Structure based drug designs; Binding sites; benzene; ligand; protein binding; binding site; chemistry; molecular dynamics; molecular model; Binding Sites; Models, Molecular; Molecular Dynamics Simulation; Protein Binding
• Online Access: https://scholarbank.nus.edu.sg/handle/10635/183866
• Institution: National University of Singapore

10.1021/acs.jpclett.6b01525