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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Research groups:

Computational Systems Chemistry
Research funder:

EPSRC
Status:

Not active

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

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