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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

Enhancing ligand and protein sampling using sequential Monte Carlo
Miroslav Suruzhon, Michael S. Bodnarchuk, Antonella Ciancetta, Ian D. Wall & Jonathan W. Essex, 2022, Journal of Chemical Theory and Computation, 18(6), 3894-3910
DOI: 10.1021/acs.jctc.1c01198
Type: article
Higher affinity antibodies bind with lower hydration and flexibility in large scale simulations
Mabel Tung Yuet Wong, Sebastian Kelm, Xiaofeng Liu, Richard D. Taylor, Terry Baker & Jonathan W. Essex, 2022, Frontiers in Immunology, 13
DOI: 10.3389/fimmu.2022.884110
Type: article
Comparison of grand canonical and conventional molecular dynamics simulation methods for protein-bound water networks
Vilhelm Ekberg, Marley, Luke Samways, Majda Misini Ignjatovic, Jonathan W. Essex & Ulf Ryde, 2022, ACS Physical Chemistry Au, 2(3), 247-259
DOI: 10.1021/acsphyschemau.1c00052
Type: article
Enhancing sampling of water rehydration on ligand binding: a comparison of techniques
Yunhui Ge, David C. Wych, Marley, Luke Samways, Michael E. Wall, Jonathan W. Essex & David L. Mobley, 2022, Journal of Chemical Theory and Computation, 18(3), 1359–1381
DOI: 10.1021/acs.jctc.1c00590
Type: article
Lipid bilayers as potential ice nucleating agents
2022, Physical Chemistry Chemical Physics, 24(11), 6476-6491
DOI: 10.1039/d1cp05465a
Type: article