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Biological and Medicinal Chemistry

Working Paper

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Viivi H. A. Hirvonen, Adrian Mulholland, James Spencer, Marc W. van der Kamp

Version 1 posted 28 January 2020

477

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Theoretical and Computational Chemistry

Working Paper

Interactive Molecular Dynamics in Virtual Reality (iMD-VR) Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease

Helen Deeks, Rebecca Walters, Jonathan Barnoud, David Glowacki, Adrian Mulholland

Version 2 posted 24 August 2020

803

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Theoretical and Computational Chemistry

Working Paper

Implicit solvent models fail to reproduce secondary structures of de novo designed peptides

Eric Lang, Emily Baker, Derek Woolfson, Adrian Mulholland

Version 1 posted 15 November 2021

487

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Biological and Medicinal Chemistry

Working Paper

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

Helen Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian Mulholland, Marc van der Kamp, David Glowacki

Version 1 posted 19 April 2022

327

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Catalysis

Working Paper

QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-lactamases

Ewa Chudyk, Michael Beer, Michael A.L. Limb, Charlotte A. Jones, James Spencer, Mark W. van der Kamp, Adrian Mulholland

Version 1 posted 22 March 2022

287

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Multiscale simulations identify origins of differential carbapenem hydrolysis by the OXA-48 β-lactamase

Viivi Hirvonen, Tal Moshe Weizmann, Adrian Mulholland, James Spencer, Marc van der Kamp

Version 2 posted 23 March 2022

318

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1

Citations

Catalysis

Working Paper

Carbon dioxide fixation in RuBisCO is protonation state dependent and irreversible

Oscar Douglas-Gallardo, Juliana Murillo, Javier Oller, Adrian Mulholland, Esteban Vöhringer-Martinez

Version 2 posted 07 July 2022

387

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Theoretical and Computational Chemistry

Working Paper

Mechanism of Covalent Binding of Ibrutinib to Bruton’s Tyrosine Kinase revealed by QM/MM Calculations

Angus Voice, Gary Tresadern, Rebecca Twidale, Herman Van Vlijmen, Adrian Mulholland

Version 1 posted 29 October 2020

395

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Biological and Medicinal Chemistry

Working Paper

An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases

Viivi H. A. Hirvonen, Katharine Hammond, Ewa I. Chudyk, Michael A. L. Limb, James Spencer, Adrian Mulholland, Marc W. van der Kamp

Version 1 posted 24 May 2019

471

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Biological and Medicinal Chemistry

Working Paper

Mechanism of Inhibition of SARS-CoV-2 Mpro by N3 Peptidyl Michael Acceptor Explained by QM/MM Simulations and Design of New Derivatives with Tunable Chemical Reactivity

Kemel Arafet, Natalia Serrano-Aparicio, Alessio Lodola, Adrian Mulholland, Florenci V. González, Katarzyna Swiderek, Vicent Moliner

Version 1 posted 11 September 2020

660

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1

Citations

Refine Search

18 results in Adrian Mulholland in Authors: Adrian Mulholland

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Interactive Molecular Dynamics in Virtual Reality (iMD-VR) Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease

Implicit solvent models fail to reproduce secondary structures of de novo designed peptides

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-lactamases

Multiscale simulations identify origins of differential carbapenem hydrolysis by the OXA-48 β-lactamase

Carbon dioxide fixation in RuBisCO is protonation state dependent and irreversible

Mechanism of Covalent Binding of Ibrutinib to Bruton’s Tyrosine Kinase revealed by QM/MM Calculations

An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases

Mechanism of Inhibition of SARS-CoV-2 Mpro by N3 Peptidyl Michael Acceptor Explained by QM/MM Simulations and Design of New Derivatives with Tunable Chemical Reactivity

18 results in Authors: Adrian Mulholland