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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

The role of O-antigen in the response to mechanical stress of the E. coli outer membrane: Insights from coarse-grained MD simulations
Damien Jefferies,
Jonathan Shearer,
& Syma Khalid
, 2019 , The Journal of Physical Chemistry B , 123 (17) , 3567--3575
DOI: 10.1021/acs.jpcb.8b12168
Type: article
Movement of arginine through OprD: The energetics of permeation and the role of lipopolysaccharide in directing arginine to the protein
Firdaus Samsudin,
& Syma Khalid
, 2019 , The Journal of Physical Chemistry B
DOI: 10.1021/acs.jpcb.9b00063
Type: article
Atomistic and coarse grain simulations of the cell envelope of Gram-negative bacteria: what have we learned?
Syma Khalid,
Thomas Piggot,
& Firdaus Samsudin
, 2018 , Accounts of Chemical Research
DOI: 10.1021/acs.accounts.8b00377
Type: article
Biomolecular simulations
David J. Huggins,
Philip C. Biggin,
Marc A. Dämgen,
Jonathan W. Essex,
Sarah A. Harris,
Richard H. Henchman,
Syma Khalid,
Antonija Kuzmanic,
Charles A. Laughton,
Julien Michel,
Adrian J. Mulholland,
Edina Rosta,
Mark S.P. Sansom,
& Marc W. van der Kamp
, 2018 , Wiley Interdisciplinary Reviews: Computational Molecular Science , 1--23
DOI: 10.1002/wcms.1393
Type: article