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

[Image: see text] Protein flexibility poses a major challenge in binding site identification. Several computational pocket detection methods that utilize small-molecule probes in molecular dynamics (MD) simulations have been developed to address this issue. Although they have proven hugely successfu...

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Bibliographic Details
Published in:J Phys Chem Lett
Main Authors: Tan, Yaw Sing, Reeks, Judith, Brown, Christopher J., Thean, Dawn, Ferrer Gago, Fernando Jose, Yuen, Tsz Ying, Goh, Eunice Tze Leng, Lee, Xue Er Cheryl, Jennings, Claire E., Joseph, Thomas L., Lakshminarayanan, Rajamani, Lane, David P., Noble, Martin E. M., Verma, Chandra S.
Format: Artigo
Language:Inglês
Published: American Chemical Society 2016
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5515508/
https://ncbi.nlm.nih.gov/pubmed/27532490
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b01525
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