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

Lipid bilayers as potential ice nucleating agents

Christopher M. Miles,

Pin Chia Hsu,

Ann M. Dixon,

Syma Khalid,

& Gabriele C. Sosso

, 2022 , Physical Chemistry Chemical Physics , 24 (11) , 6476--6491

DOI: 10.1039/d1cp05465a

Type: article

Comparison of grand canonical and conventional molecular dynamics simulation methods for protein-bound water networks

Vilhelm Ekberg,

Marley, Luke Samways,

Majda Misini Ignjatovic,

Jonathan W. Essex,

& Ulf Ryde

, 2022 , ACS Physical Chemistry Au , 2 (3) , 247--259

DOI: 10.1021/acsphyschemau.1c00052

Type: article

Enhancing sampling of water rehydration on ligand binding: a comparison of techniques

Yunhui Ge,

David C. Wych,

Marley, Luke Samways,

Michael E. Wall,

Jonathan W. Essex,

& David L. Mobley

, 2022 , Journal of Chemical Theory and Computation , 18 (3) , 1359–1381

DOI: 10.1021/acs.jctc.1c00590

Type: article

Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations

Dhanushka Weerakoon,

Kamen Petrov,

Conrado Pedebos,

& Syma Khalid

, 2021 , Biophysical Reviews , 13 , 1061–1070

DOI: 10.1007/s12551-021-00869-8

Type: article

Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing

Punam Rattu,

Flo Glencross,

Sophie L. Mader,

Chris-Kriton Skylaris,

Stephen J. Matthews,

Sarah L. Rouse,

& Syma Khalid

, 2021 , Computational and Structural Biotechnology Journal , 19 , 6417--6430

DOI: 10.1016/j.csbj.2021.11.014

Type: article