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

Enhancing ligand and protein sampling using sequential Monte Carlo

Miroslav Suruzhon, Michael S. Bodnarchuk, Antonella Ciancetta, Ian D. Wall & Jonathan W. Essex, 2022, Journal of Chemical Theory and Computation, 18(6), 3894-3910

DOI: 10.1021/acs.jctc.1c01198

Type: article

Higher affinity antibodies bind with lower hydration and flexibility in large scale simulations

Mabel Tung Yuet Wong, Sebastian Kelm, Xiaofeng Liu, Richard D. Taylor, Terry Baker & Jonathan W. Essex, 2022, Frontiers in Immunology, 13

DOI: 10.3389/fimmu.2022.884110

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

Lipid bilayers as potential ice nucleating agents

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

DOI: 10.1039/d1cp05465a

Type: article