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

10.1021/acs.jpclett.6b01525

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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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spelling	sg-nus-scholar.10635-1838662024-04-24T05:51:00Z Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design 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 DUKE-NUS MEDICAL SCHOOL MEDICINE BIOLOGY (NU) 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 Benzene Binding Sites Ligands Models, Molecular Molecular Dynamics Simulation Protein Binding 10.1021/acs.jpclett.6b01525 Journal of Physical Chemistry Letters 7 17 3452-3457 2020-11-23T08:52:17Z 2020-11-23T08:52:17Z 2016 Article 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 (2016). Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design. Journal of Physical Chemistry Letters 7 (17) : 3452-3457. ScholarBank@NUS Repository. https://doi.org/10.1021/acs.jpclett.6b01525 1948-7185 https://scholarbank.nus.edu.sg/handle/10635/183866 Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ American Chemical Society Unpaywall 20201031
institution	National University of Singapore
building	NUS Library
continent	Asia
country	Singapore Singapore
content_provider	NUS Library
collection	ScholarBank@NUS
topic	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 Benzene Binding Sites Ligands Models, Molecular Molecular Dynamics Simulation Protein Binding
spellingShingle	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 Benzene Binding Sites Ligands Models, Molecular Molecular Dynamics Simulation Protein Binding 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 Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design
description	10.1021/acs.jpclett.6b01525
author2	DUKE-NUS MEDICAL SCHOOL
author_facet	DUKE-NUS MEDICAL SCHOOL 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
format	Article
author	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
author_sort	Tan, Y.S
title	Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design
title_short	Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design
title_full	Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design
title_fullStr	Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design
title_full_unstemmed	Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design
title_sort	benzene probes in molecular dynamics simulations reveal novel binding sites for ligand design
publisher	American Chemical Society
publishDate	2020
url	https://scholarbank.nus.edu.sg/handle/10635/183866
_version_	1800914726218104832

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

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