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...

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Detalhes bibliográficos
Main Authors: Aldeghi, M, Ross, G, Bodkin, M, Essex, J, Knapp, S, Biggin, P
Formato: Journal article
Publicado em: Springer Nature 2018