Marley L Samways

Publication Activity (10 Years)

Years Active: 2020-2023
Publications (10 Years): 9

Top Topics

Protein Protein

Molecular Dynamics Simulations

Network Analysis

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
Marley L Samways, Hannah E Bruce Macdonald, Richard D Taylor, Jonathan W Essex
Water Networks in Complexes between Proteins and FDA-Approved Drugs. Journal of chemical information and modeling (2022)
Dominykas Lukauskis, Marley L Samways, Simone Aureli, Benjamin P Cossins, Richard D Taylor, Francesco Luigi Gervasio
Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein-Ligand Binding Poses. Journal of chemical information and modeling (2022)
Yunhui Ge, David C Wych, Marley L Samways, Michael E Wall, Jonathan W Essex, David L Mobley
Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques. Journal of chemical theory and computation 18 (3) (2022)
Jessica L Thomaston, Marley L Samways, Athina Konstantinidi, Chunlong Ma, Yanmei Hu, Hannah E Bruce Macdonald, Jun Wang, Jonathan W Essex, William F DeGrado, Antonios D Kolocouris
Rimantadine Binds to and Inhibits the Influenza A M2 Proton Channel without Enantiomeric Specificity. Biochemistry (2021)
Marley L Samways, Hannah E Bruce Macdonald, Jonathan W Essex
grand: A Python Module for Grand Canonical Water Sampling in OpenMM. Journal of chemical information and modeling 60 (10) (2020)