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Journal of Chemical Information and Modeling|August 25, 2020
grand: A Python Module for Grand Canonical Water Sampling in OpenMMMarley L Samways, Hannah E Bruce Macdonald, Jonathan W EssexJournal of Chemical Information and Modeling|December 5, 2022
Water Networks in Complexes between Proteins and FDA-Approved DrugsMarley L Samways, Hannah E Bruce Macdonald, Richard D Taylor, et al.ACS Physical Chemistry Au|May 31, 2022
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water NetworksVilhelm Ekberg, Marley L Samways, Majda Misini Ignjatović, et al.Chemical Society Reviews|June 29, 2021
Water molecules at protein-drug interfaces: computational prediction and analysis methodsMarley L Samways, Richard D Taylor, Hannah E Bruce Macdonald, et al.Journal of Chemical Theory and Computation|January 24, 2023
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte CarloOliver J Melling, Marley L Samways, Yunhui Ge, et al.Journal of Chemical Information and Modeling|November 19, 2022
Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein-Ligand Binding PosesDominykas Lukauskis, Marley L Samways, Simone Aureli, et al.Journal of Chemical Theory and Computation|February 11, 2022
Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of TechniquesYunhui Ge, David C Wych, Marley L Samways, et al.Nature Communications|July 4, 2025
Accelerating fragment-based drug discovery using grand canonical nonequilibrium candidate Monte CarloWilliam G Poole, Marley L Samways, Davide Branduardi, et al.Methods in Molecular Biology (Clifton, N.J.)|April 20, 2021
Coarse-Grained Molecular Dynamics Simulations of Membrane Proteins: A Practical GuideWilliam G Glass, Jonathan W Essex, Franca Fraternali, et al.Biochemistry|August 3, 2021
Rimantadine Binds to and Inhibits the Influenza A M2 Proton Channel without Enantiomeric SpecificityJessica L Thomaston, Marley L Samways, Athina Konstantinidi, et al.Pageof 1