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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

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

Conformational dynamics and putative substrate extrusion pathways of the N-glycosylated outer membrane factor CmeC from Campylobacter jejuni
Kahlan E. Newman,
& Syma Khalid
, 2023 , PLoS Computational Biology , 19 (1)
DOI: 10.1371/journal.pcbi.1010841
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
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
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
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