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Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins.
J Chem Inf Model. 2021 Nov 22;61(11):5658-5672. doi: 10.1021/acs.jcim.1c01109. Epub 2021 Nov 8.
J Chem Inf Model. 2021.
PMID: 34748329
Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form.
Twidale RM, Hinchliffe P, Spencer J, Mulholland AJ.
Twidale RM, et al.
J Chem Inf Model. 2021 Dec 27;61(12):5988-5999. doi: 10.1021/acs.jcim.1c00663. Epub 2021 Oct 12.
J Chem Inf Model. 2021.
PMID: 34637298
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Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations.
Voice AT, Tresadern G, Twidale RM, van Vlijmen H, Mulholland AJ.
Voice AT, et al. Among authors: twidale rm.
Chem Sci. 2021 Jan 28;12(15):5511-5516. doi: 10.1039/d0sc06122k.
Chem Sci. 2021.
PMID: 33995994
Free PMC article.
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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: twidale rm.
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.
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Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence.
Jenkins AJ, Vacher M, Twidale RM, Bearpark MJ, Robb MA.
Jenkins AJ, et al. Among authors: twidale rm.
J Chem Phys. 2016 Oct 28;145(16):164103. doi: 10.1063/1.4965436.
J Chem Phys. 2016.
PMID: 27802616
Free article.
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