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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

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
Details of hydrophobic entanglement between small molecules and Braun’s lipoprotein within the cavity of the bacterial chaperone LolA
2019, Nature
DOI: 10.1038/s41598-019-40170-z
Type: article
Movement of arginine through OprD: The energetics of permeation and the role of lipopolysaccharide in directing arginine to the protein
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?
2018, Accounts of Chemical Research
DOI: 10.1021/acs.accounts.8b00377
Type: article