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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

ProtoCaller: robust automation of binding free energy calculations
Miroslav Suruzhon, Tharindu Senapathi, Michael S. Bodnarchuk, Russell Viner, Ian D. Wall, Christopher B. Barnett, Kevin J. Naidoo & Jonathan W. Essex, 2020, Journal of Chemical Information and Modeling, 60(4), 1917-1921
DOI: 10.1021/acs.jcim.9b01158
Type: article
Molecular simulations of gram-negative bacterial membranes come of age
2020, Annual Review of Physical Chemistry, 71, 171-188
DOI: 10.1146/annurev-physchem-103019-033434
Type: review
To infect or not to infect: molecular determinants of bacterial outer membrane vesicle internalization by host membranes
2020, Journal of Molecular Biology, 432(4), 1251-1264
DOI: 10.1016/j.jmb.2020.01.008
Type: article
Multiscale Modeling and Simulation Approaches to Lipid–Protein Interactions
2019
DOI: 10.1007/978-1-4939-9512-7_1
Type: bookChapter
The role of O-antigen in the response to mechanical stress of the E. coli outer membrane: Insights from coarse-grained MD simulations
2019, The Journal of Physical Chemistry B, 123(17), 3567-3575
DOI: 10.1021/acs.jpcb.8b12168
Type: article
Outer membrane proteins OmpA, FhuA, OmpF, EstA, BtuB, and OmpX have unique lipopolysaccharide fingerprints
2019, Journal of Chemical Theory and Computation, 15(4), 2608-2619
DOI: 10.1021/acs.jctc.8b01059
Type: article
Binding From both sides
2019, Structure, 27(4), 713-724.e2
DOI: 10.1016/j.str.2019.01.001
Type: article