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

Structural basis for silicic acid uptake by higher plants

Bert van den Berg,

Conrado Pedebos,

Jani Reddy Bolla,

Carol V. Robinson,

Arnaud Basle,

& Syma Khalid

, 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

Daniel Mann,

Junping Fan,

Kamolrat Somboon,

Daniel P. Farrell,

Andrew Muenks,

Svetomir B. Tzokov,

Frank DiMaio,

Syma Khalid,

Samuel I. Miller,

& Julien R. C. Bergeron

, 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

Conrado Pedebos,

Iain Peter Shand Smith,

Alister Boags,

& Syma Khalid

, 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

Ya Gao,

Jumin Lee,

Iain Peter Shand Smith,

Hwayoung Lee,

Seonghoon Kim,

Yifei Qi,

Jeffery B. Klauda,

Göran Widmalm,

Syma Khalid,

& Wonpil Im

, 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