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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

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