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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: lodola a. 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.
Computational enzymology.
Lodola A, Mulholland AJ. Lodola A, et al. Methods Mol Biol. 2013;924:67-89. doi: 10.1007/978-1-62703-017-5_4. Methods Mol Biol. 2013. PMID: 23034746
Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths.
Lodola A, Sirirak J, Fey N, Rivara S, Mor M, Mulholland AJ. Lodola A, et al. J Chem Theory Comput. 2010 Sep 14;6(9):2948-60. doi: 10.1021/ct100264j. Epub 2010 Aug 3. J Chem Theory Comput. 2010. PMID: 26616091
There is evidence that fatty acid amide hydrolase (FAAH) is an enzyme for which reaction proceeds via a high-energy, reactive conformation, distinct from the predominant enzyme-substrate complex (Lodola et al. ...Here, we show that multivariate analysis of key struc …
There is evidence that fatty acid amide hydrolase (FAAH) is an enzyme for which reaction proceeds via a high-energy, reactive conform …
158 results