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

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

10.1021/acs.jpclett.6b01525

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Bibliographic Details
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:	DUKE-NUS MEDICAL SCHOOL
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
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Institution:	National University of Singapore

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Summary:	10.1021/acs.jpclett.6b01525