Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Research groups:

Computational Systems Chemistry
Research funder:

EPSRC
Status:

Not active

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

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