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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

357

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1

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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

462

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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

521

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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

416

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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

504

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Theoretical and Computational Chemistry

Review

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

Christopher Woods, Lester Hedges, Adrian Mulholland, Maturos Malaisree, Paolo Tosco, Hannes Loeffler, Miroslav Suruzhon, Matthew Burman, Sofia Bariami, Stefano Bosisio, Gaetano Calabro, Finlay Clark, Antonia Mey, Julien Michel

Version 1 posted 30 January 2024

146

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Theoretical and Computational Chemistry

Working Paper

Diffusion Mechanisms and Preferential Dynamics of Promoter Molecules in ZSM-5 Zeolite

Josh Dunn, Joe Crossley-Lewis, Andrew McCluskey, Fiona Jackson, Corneliu Buda, Glenn Sunley, Adrian Mulholland, Neil Allan

Version 2 posted 29 April 2024

126

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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

308

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Impact of warhead modulations on the covalent inhibition of SARS-CoV-2 Mpro explored by QM/MM simulations

Sergio Marti, Kemel Arafet, Alessio Lodola, Adrian Mulholland, Katarzyna Swiderek, Vicent Moliner

Version 1 posted 11 August 2021

336

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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

483

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Refine Search

22 results in Adrian Mulholland in Authors: Adrian Mulholland

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

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

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

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

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

Diffusion Mechanisms and Preferential Dynamics of Promoter Molecules in ZSM-5 Zeolite

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

Impact of warhead modulations on the covalent inhibition of SARS-CoV-2 Mpro explored by QM/MM simulations

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

22 results in Authors: Adrian Mulholland