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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

387

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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

490

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Biological and Medicinal Chemistry

Working Paper

Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality

Simon Bennie, Kara Ranaghan, Helen Deeks, Heather Goldsmith, Mike O'Connor, Adrian Mulholland, David Glowacki

Version 1 posted 11 March 2019

1,004

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Theoretical and Computational Chemistry

Working Paper

Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach

Oscar A. Douglas-Gallardo, Ian J. Shepherd, Simon Bennie, Kara Ranaghan, Adrian Mulholland, Esteban Vöhringer-Martinez

Version 1 posted 20 April 2020

582

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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

667

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1

Citations

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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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

301

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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

812

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Biological and Medicinal Chemistry

Working Paper

Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands binding the Free Fatty Acid Pocket of SARS-CoV-2 Spike Protein

Deborah Shoemark, Charlotte Colenso, Christine Toelzer, Kapil Gupta, Richard Sessions, Andrew Davidson, Imre Berger, Christiane Schaffitzel, James Spencer, Adrian Mulholland

Version 1 posted 28 October 2020

726

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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

115

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Refine Search

19 results in Adrian Mulholland in Authors: Adrian Mulholland

Carbon dioxide fixation in RuBisCO is protonation state dependent and irreversible

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

Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality

Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach

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

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

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

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

Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands binding the Free Fatty Acid Pocket of SARS-CoV-2 Spike Protein

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

19 results in Authors: Adrian Mulholland