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aquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of Buried Water Molecules in Proteins

URL:  https://pubs.acs.org/doi/10.1021/acs.jctc.0c00925

Authors: Municoy, Martí / Roda, Sergi / Soler, Daniel / Soutullo, Alberto / Guallar, Victor

Research Lines: eDrug: interactive drug design / PELE: Monte Carlo methods for protein/DNA-ligand interactions

Publication: Journal of Chemical Theory and Computation

Volume / Number / Pagination: 16 / 12 / 7655 - 7670

Palabras clave: binding modes, Crystallography, Ligands, cluster chemistry, molecules

Barcelona Supercomputing Center - Centro Nacional de Supercomputación
Source URL (retrieved on 27 Mar 2023 - 09:13): https://www.bsc.es/es/research-and-development/publications/aquapele-monte-carlo-based-algorithm-sample-the-effects-buried