| Water molecules at protein–drug interfaces: computational prediction and analysis methods ML Samways, RD Taylor, HEB Macdonald, JW Essex Chemical Society Reviews 50 (16), 9104-9120, 2021 | 38 | 2021 |
| grand: a Python module for grand canonical water sampling in OpenMM ML Samways, HE Bruce Macdonald, JW Essex Journal of Chemical Information and Modeling 60 (10), 4436-4441, 2020 | 28 | 2020 |
| Enhancing sampling of water rehydration on ligand binding: a comparison of techniques Y Ge, DC Wych, ML Samways, ME Wall, JW Essex, DL Mobley Journal of chemical theory and computation 18 (3), 1359-1381, 2022 | 25 | 2022 |
| Rimantadine binds to and inhibits the influenza A M2 proton channel without enantiomeric specificity JL Thomaston, ML Samways, A Konstantinidi, C Ma, Y Hu, ... Biochemistry 60 (32), 2471-2482, 2021 | 16 | 2021 |
| Enhanced grand canonical sampling of occluded water sites using nonequilibrium candidate Monte Carlo OJ Melling, ML Samways, Y Ge, DL Mobley, JW Essex Journal of chemical theory and computation 19 (3), 1050-1062, 2023 | 11 | 2023 |
| Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses D Lukauskis, ML Samways, S Aureli, BP Cossins, RD Taylor, FL Gervasio Journal of Chemical Information and Modeling 62 (23), 6209-6216, 2022 | 8 | 2022 |
| Comparison of grand canonical and conventional molecular dynamics simulation methods for protein-bound water networks V Ekberg, ML Samways, M Misini Ignjatović, JW Essex, U Ryde ACS Physical Chemistry Au 2 (3), 247-259, 2022 | 5 | 2022 |
| Coarse-grained molecular dynamics simulations of membrane proteins: a practical guide WG Glass, JW Essex, F Fraternali, J Gebbie-Rayet, I Marzuoli, ... Structure and Function of Membrane Proteins, 253-273, 2021 | 5 | 2021 |
| Water Networks in Complexes between Proteins and FDA-Approved Drugs ML Samways, HE Bruce Macdonald, RD Taylor, JW Essex Journal of Chemical Information and Modeling 63 (1), 387-396, 2022 | 2 | 2022 |
| On the Issues Impacting Reproducibility of Alchemical Free Energy Calculations M Suruzhon, ML Samways, JW Essex Free Energy Methods in Drug Discovery: Current State and Future Directions …, 2021 | 1 | 2021 |
| Development and application of grand canonical methods for molecular dynamics simulations M Samways University of Southampton, 2021 | | 2021 |
| Enhanced sampling of hydration states and binding modes in protein-ligand structures with nonequilibrium candidate Monte Carlo simulations M Samways, HB Macdonald, J Essex ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Role of water in protein-ligand binding: Water locations, network binding free energies, and structure-activity relationships by grand canonical Monte Carlo J Essex, HB Macdonald, C Cave-Ayland, G Ross, M Samways, R Taylor ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Determining the Bending Moduli of Asymmetric Bilayers by Simulation S Wheeler, M Samways, J Essex Biophysical Journal 114 (3), 562a, 2018 | | 2018 |
| Talk 8 WG Poole, V Nathan-Masier, ML Samways, D Branduardi, ML Verdonk PROGRAMME & ABSTRACTS, 9, 0 | | |
Jonathan EssexProfessor of Computational Systems Chemistry, University of SouthamptonVerified email at soton.ac.uk
