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Large-scale analysis of water stability in bromodomain binding pockets with grand canonical Monte Carlo

Conserved water molecules are of interest in drug design, as displacement of such waters can lead to higher affinity ligands and in some cases, contribute towards selectivity. Bromodomains, small protein domains involved in the epigenetic regulation of gene transcription, display a network of four c...

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Bibliographic Details
Published in:Commun Chem
Main Authors: Aldeghi, Matteo, Ross, Gregory A., Bodkin, Michael J., Essex, Jonathan W., Knapp, Stefan, Biggin, Philip C.
Format: Artigo
Language:Inglês
Published: 2018
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5978690/
https://ncbi.nlm.nih.gov/pubmed/29863194
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s42004-018-0019-x
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