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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

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
Uptake of monoaromatic hydrocarbons during biodegradation by FadL channel-mediated lateral diffusion
Kamolrat Somboon,
Anne Doble,
David Bulmer,
Arnaud Basle,
Syma Khalid,
& Bert van den Berg
, 2020 , Nature Communications , 11 (1)
DOI: 10.1038/s41467-020-20126-y
Type: article
Molecular dynamics simulations of bacterial outer membrane lipid extraction
Jonathan Shearer,
Jan K. Marzinek,
Peter J. Bond,
& Syma Khalid
, 2020 , The Journal of Chemical Physics , 153 (4) , 044122
DOI: 10.1063/5.0017734
Type: article
Combining native and ‘omics’ mass spectrometry to identify endogenous ligands bound to membrane proteins
Joseph Gault,
Idlir Liko,
Michael Landreh,
Denis Shutin,
Jani Reddy Bolla,
Damien Jefferies,
Mark Agasid,
Hsin-Yung Yen,
Marcus J. G. W. Ladds,
David P. Lane,
Syma Khalid,
Christopher Mullen,
Phil Remes,
Romain Huguet,
Graeme McAlister,
Michael Goodwin,
Rosa Viner,
John Skya,
& Carol V. Robinson
, 2020 , Nature Methods , 17 (5) , 505--508
DOI: 10.1038/s41592-020-0821-0
Type: article
To infect or not to infect: molecular determinants of bacterial outer membrane vesicle internalization by host membranes
Damien Jefferies,
& Syma Khalid
, 2020 , Journal of Molecular Biology , 432 (4) , 1251--1264
DOI: 10.1016/j.jmb.2020.01.008
Type: article