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Rebecca M. Twidale
Researcher at University of Bristol
Publications - 5
Citations - 89
Rebecca M. Twidale is an academic researcher from University of Bristol. The author has contributed to research in topics: Docking (molecular) & Covalent bond. The author has an hindex of 2, co-authored 5 publications receiving 11 citations.
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Journal ArticleDOI
Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding
H. T. Henry Chan,Marc A. Moesser,Rebecca K. Walters,Tika R. Malla,Rebecca M. Twidale,Tobias John,Helen M. Deeks,Tristan Johnston-Wood,Victor Mikhailov,Richard B. Sessions,William Dawson,Eidarus Salah,Petra Lukacik,Claire Strain-Damerell,C. David Owen,Takahito Nakajima,Katarzyna Świderek,Alessio Lodola,Vicent Moliner,David R. Glowacki,James Spencer,Martin A. Walsh,Christopher J. Schofield,Luigi Genovese,Deborah K. Shoemark,Adrian J. Mulholland,Fernanda Duarte,Garrett M. Morris +27 more
TL;DR: In this paper, the main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising drug target, but little is known about structural aspects of how it binds to its 11 natural cleavage sites.
Posted ContentDOI
Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding
H. T. Henry Chan,Marc A. Moesser,Rebecca K. Walters,Tika R. Malla,Rebecca M. Twidale,Tobias John,Helen M. Deeks,Tristan Johnston-Wood,Victor A. Mikhailov,Richard B. Sessions,William Dawson,Eidarus Salah,Petra Lukacik,Claire Strain-Damerell,David R. Owen,Takahito Nakajima,Katarzyna Swiderek,Alessio Lodola,Vicent Moliner,David R. Glowacki,Martin A. Walsh,Christopher J. Schofield,Luigi Genovese,Deborah K. Shoemark,Adrian J. Mulholland,Fernanda Duarte,Garrett M. Morris +26 more
TL;DR: In this paper, the main protease (Mprotease) of SARS-CoV-2 was used to investigate the molecular features underlying recognition of the natural Mpro substrates.
Journal ArticleDOI
Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations
TL;DR: The results represent the first mechanistic study of BTK inactivation by ibrutinib to consider multiple mechanistic pathways and should aid in the design of covalent drugs that target BTK and other similar targets.
Journal ArticleDOI
Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins.
Zongfan Yang,Rebecca M. Twidale,Silvia Gervasoni,Silvia Gervasoni,Reynier Suardíaz,Charlotte K. Colenso,Eric J. M. Lang,James Spencer,Adrian J. Mulholland +8 more
TL;DR: In this paper, the authors evaluate the ability of alternative treatments, using (nonbonded) molecular mechanics (MM) and quantum mechanics/molecular mechanics (QM/MM) at semi-empirical (DFTB3) and density functional theory (DFT) levels of theory, to describe the zinc centers of ligand complexes of six metalloenzyme systems differing in coordination geometries, zinc stoichiometries (mono- and dinuclear), and the nature of interacting groups (specifically the presence of zinc-sulfur interactions).
Journal ArticleDOI
Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form.
TL;DR: In this article, a combined approach employing crystallography and quantum mechanics/molecular mechanics (QM/MM) simulations allow tautomer assignment in MβL:hydrolyzed antibiotic complexes.