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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

Structural basis for silicic acid uptake by higher plants
2021, Journal of Molecular Biology, 433(21)
DOI: 10.1016/j.jmb.2021.167226
Type: article
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