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Page 1
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding.
Chem Sci. 2021 Sep 6;12(41):13686-13703. doi: 10.1039/d1sc03628a. eCollection 2021 Oct 27.
Chem Sci. 2021.
PMID: 34760153
Free PMC article.
Free energy along drug-protein binding pathways interactively sampled in virtual reality.
Deeks HM, Zinovjev K, Barnoud J, Mulholland AJ, van der Kamp MW, Glowacki DR.
Deeks HM, et al.
Sci Rep. 2023 Oct 4;13(1):16665. doi: 10.1038/s41598-023-43523-x.
Sci Rep. 2023.
PMID: 37794083
Free PMC article.
Item in Clipboard
Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking.
Deeks HM, Walters RK, Hare SR, O'Connor MB, Mulholland AJ, Glowacki DR.
Deeks HM, et al.
PLoS One. 2020 Mar 11;15(3):e0228461. doi: 10.1371/journal.pone.0228461. eCollection 2020.
PLoS One. 2020.
PMID: 32160194
Free PMC article.
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Sampling molecular conformations and dynamics in a multiuser virtual reality framework.
O'Connor M, Deeks HM, Dawn E, Metatla O, Roudaut A, Sutton M, Thomas LM, Glowacki BR, Sage R, Tew P, Wonnacott M, Bates P, Mulholland AJ, Glowacki DR.
O'Connor M, et al. Among authors: deeks hm.
Sci Adv. 2018 Jun 29;4(6):eaat2731. doi: 10.1126/sciadv.aat2731. eCollection 2018 Jun.
Sci Adv. 2018.
PMID: 29963636
Free PMC article.
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Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework.
O'Connor MB, Bennie SJ, Deeks HM, Jamieson-Binnie A, Jones AJ, Shannon RJ, Walters R, Mitchell TJ, Mulholland AJ, Glowacki DR.
O'Connor MB, et al. Among authors: deeks hm.
J Chem Phys. 2019 Jun 14;150(22):220901. doi: 10.1063/1.5092590.
J Chem Phys. 2019.
PMID: 31202243
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Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.
Deeks HM, Walters RK, Barnoud J, Glowacki DR, Mulholland AJ.
Deeks HM, et al.
J Chem Inf Model. 2020 Dec 28;60(12):5803-5814. doi: 10.1021/acs.jcim.0c01030. Epub 2020 Nov 11.
J Chem Inf Model. 2020.
PMID: 33174415
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Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists.
Shannon RJ, Deeks HM, Burfoot E, Clark E, Jones AJ, Mulholland AJ, Glowacki DR.
Shannon RJ, et al. Among authors: deeks hm.
J Chem Phys. 2021 Oct 21;155(15):154106. doi: 10.1063/5.0062517.
J Chem Phys. 2021.
PMID: 34686059
Free article.
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