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Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding.
Chan HTH, Moesser MA, Walters RK, Malla TR, Twidale RM, John T, Deeks HM, Johnston-Wood T, Mikhailov V, Sessions RB, Dawson W, Salah E, Lukacik P, Strain-Damerell C, Owen CD, Nakajima T, Świderek K, Lodola A, Moliner V, Glowacki DR, Spencer J, Walsh MA, Schofield CJ, Genovese L, Shoemark DK, Mulholland AJ, Duarte F, Morris GM. Chan HTH, et al. Among authors: deeks hm. 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.
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.