View all research projects
Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

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