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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

How well do empirical molecular mechanics force fields model the cholesterol condensing effect?
J. Sawdon, T.J. Piggot & J.W. Essex, 2025, Journal of Chemical Physics, 162(4)
DOI: 10.1063/5.0238409
Type: article
Multiscale modelling of bacterial and viral sanitisation
2024
Type: thesis
Computational models of amorphous ice for accurate simulation of cryo-EM images of biological samples
James M. Parkhurst, Anna Cavalleri, Maud Dumoux, Mark Basham, Daniel Clare, C. Alistair Siebert, Gwyndaf Evans, James H. Naismith, Angus Kirkland & Jonathan W. Essex, 2023, Ultramicroscopy, 256
DOI: 10.1016/j.ultramic.2023.113882
Type: article
Enhanced grand canonical sampling of occluded water sites using nonequilibrium candidate Monte Carlo
Oliver J. Melling, Marley L. Samways, Yunhui Ge, David L. Mobley & Jonathan W. Essex, 2023, Journal of Chemical Theory and Computation, 19(3), 1050-1062
DOI: 10.1021/acs.jctc.2c00823
Type: article
Water networks in complexes between proteins and FDA-approved drugs
Marley L. Samways, Hannah E. Bruce Macdonald, Richard D. Taylor & Jonathan W. Essex, 2023, Journal of Chemical Information and Modeling, 63(1), 387-396
DOI: 10.1021/acs.jcim.2c01225
Type: article
Conformational dynamics and putative substrate extrusion pathways of the N-glycosylated outer membrane factor CmeC from Campylobacter jejuni
2023, PLoS Computational Biology, 19(1)
DOI: 10.1371/journal.pcbi.1010841
Type: article
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