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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

Structure and lipid dynamics in the maintenance of lipid asymmetry inner membrane complex of A. baumannii
2021, Communications Biology, 4(1)
DOI: 10.1038/s42003-021-02318-4
Type: article
The hitchhiker's guide to the periplasm: unexpected molecular interactions of polymyxin B1 in E. coli
2021, Structure, 29(5), 444-456.e2
DOI: 10.1016/j.str.2021.01.009
Type: article
CHARMM-GUI supports hydrogen mass repartitioning and different protonation states of phosphates in lipopolysaccharides
2021, Journal of Chemical Information and Modeling, 61(2), 831-839
DOI: 10.1021/acs.jcim.0c01360
Type: article
Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions
Punam Rattu, Bastien Belzunces, Taylor Haynes, Chris-Kriton Skylaris & Syma Khalid, 2021, Nanoscale, 13(3), 1673-1679
DOI: 10.1039/D0NR04890A
Type: article
Uptake of monoaromatic hydrocarbons during biodegradation by FadL channel-mediated lateral diffusion
2020, Nature Communications, 11(1)
DOI: 10.1038/s41467-020-20126-y
Type: article
Molecular dynamics simulations of bacterial outer membrane lipid extraction
2020, 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
2020, Nature Methods, 17(5), 505-508
DOI: 10.1038/s41592-020-0821-0
Type: article