Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks

por Ekberg, Vilhelm, Samways, Marley L., Misini Ignjatović, Majda, Essex, Jonathan W., Ryde, Ulf
Publicado 2022

Water Networks in Complexes between Proteins and FDA-Approved Drugs

por Samways, Marley L., Bruce Macdonald, Hannah E., Taylor, Richard D., Essex, Jonathan W.
Publicado 2022

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

por Melling, Oliver J., Samways, Marley L., Ge, Yunhui, Mobley, David L., Essex, Jonathan W.
Publicado 2023

Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses

por Lukauskis, Dominykas, Samways, Marley L., Aureli, Simone, Cossins, Benjamin P., Taylor, Richard D., Gervasio, Francesco Luigi
Publicado 2022