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Research project

The UK High-End Computing Consortium for Biomolecular Simulation

Collaborating research institutes, centres and groups

Research outputs

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
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
Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations
2021, Biophysical Reviews, 13, 1061–1070
DOI: 10.1007/s12551-021-00869-8
Type: article
Structural basis for silicic acid uptake by higher plants
2021, Journal of Molecular Biology, 433(21)
DOI: 10.1016/j.jmb.2021.167226
Type: article