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Adrian J. Mulholland

Adrian J. Mulholland

D-Index & Metrics

Chemistry

D-Index
75
Citations
17114
World Ranking
4533
National Ranking
263

Overview

Adrian J. Mulholland is affiliated with the University of Bristol in the United Kingdom and specializes in the field of Biochemistry, Genetics and Molecular Biology. Their work largely focuses on Molecular Biology, Infectious Diseases, Molecular Medicine, Computational Theory and Mathematics, and Materials Chemistry.

Their research encompasses multiple main topics including Protein Structure and Dynamics, Antibiotic Resistance in Bacteria, SARS-CoV-2 and COVID-19 Research, Computational Drug Discovery Methods, Enzyme Catalysis and Immobilization, Enzyme Structure and Function, and Microbial Metabolic Engineering and Bioproduction.

Some of the recent papers authored or co-authored by Adrian J. Mulholland include:

  • Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein (2020, Science)
  • Temperature, Dynamics, and Enzyme-Catalyzed Reaction Rates (2020, Annual Review of Biophysics)
  • Mechanism of inhibition of SARS-CoV-2 M pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity (2020, Chemical Science)
  • Evolution of dynamical networks enhances catalysis in a designer enzyme (2021, Nature Chemistry)
  • Constructing ion channels from water-soluble α-helical barrels (2021, Nature Chemistry)

Frequent co-authors collaborating with Mulholland include:

  • James Spencer
  • A. Sofia F. Oliveira
  • Marc W. van der Kamp
  • Christiane Schaffitzel
  • Imre Berger

The scientist's work has been published frequently in several venues, among them:

  • bioRxiv (Cold Spring Harbor Laboratory)
  • Journal of Chemical Information and Modeling
  • Faculty Opinions - Post-Publication Peer Review of the Biomedical Literature
  • ACS Catalysis
  • Chemical Science

In addition to journal articles, Mulholland has contributed to academic books, including a publication titled Modern Developments in Catalysis with WORLD SCIENTIFIC (EUROPE) eBooks in 2021.

Best Publications

  • Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology

    Marc W van der Kamp;Adrian J Mulholland

  • Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein.

    Christine Toelzer;Kapil Gupta;Sathish K. N. Yadav;Ufuk Borucu

  • Atomic description of an enzyme reaction dominated by proton tunneling

    Laura Masgrau;Anna Roujeinikova;Linus O. Johannissen;Parvinder Hothi

  • High‐Accuracy Computation of Reaction Barriers in Enzymes

    Frederik Claeyssens;Jeremy N. Harvey;Frederick R. Manby;Ricardo A. Mata

  • On the Temperature Dependence of Enzyme-Catalyzed Rates

    Vickery L. Arcus;Erica J. Prentice;Joanne K. Hobbs;Adrian J. Mulholland

  • Taking Ockham's razor to enzyme dynamics and catalysis.

    David R. Glowacki;Jeremy N. Harvey;Adrian J. Mulholland

  • Does Compound I Vary Significantly between Isoforms of Cytochrome P450

    Richard Lonsdale;Julianna Oláh;Adrian J. Mulholland;Jeremy N. Harvey

  • Modelling enzyme reaction mechanisms, specificity and catalysis.

    Adrian J. Mulholland

  • Insights into Chorismate Mutase Catalysis from a Combined QM/MM Simulation of the Enzyme Reaction

    Paul D. Lyne;Adrian J. Mulholland;W. Graham Richards

  • A practical guide to modelling enzyme-catalysed reactions

    Richard Lonsdale;Jeremy N. Harvey;Adrian J. Mulholland

  • Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling.

    Christine M. Bathelt;Jolanta Zurek;and Adrian J. Mulholland;Jeremy N. Harvey

  • Multiscale methods in drug design bridge chemical and biological complexity in the search for cures

    Rommie E Amaro;Adrian J Mulholland

  • Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions

    Richard Lonsdale;Jeremy N. Harvey;Adrian J. Mulholland

  • Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

    David J. Huggins;David J. Huggins;Philip C. Biggin;Marc A. Dämgen;Jonathan W. Essex

  • Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin.

    Johannes C Hermann;Christian Hensen;Lars Ridder;Adrian J Mulholland

  • The Catalytic Mechanism of a Natural Diels–Alderase Revealed in Molecular Detail

    Matthew J. Byrne;Nicholas R. Lees;Nicholas R. Lees;Li-Chen Han;Marc W. van der Kamp

  • Temperature, Dynamics, and Enzyme-Catalyzed Reaction Rates

    Vickery L Arcus;Adrian J Mulholland

  • Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects.

    Christine M. Bathelt;Lars Ridder;and Adrian J. Mulholland;Jeremy N. Harvey

  • P450-Catalyzed Regio- and Diastereoselective Steroid Hydroxylation: Efficient Directed Evolution Enabled by Mutability Landscaping

    Carlos G. Acevedo-Rocha;Carlos G. Acevedo-Rocha;Charles G. Gamble;Richard Lonsdale;Richard Lonsdale;Richard Lonsdale;Aitao Li;Aitao Li;Aitao Li

  • Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.

    Richard Lonsdale;Kerensa T Houghton;Jolanta Żurek;Christine M Bathelt

  • Unraveling the role of protein dynamics in dihydrofolate reductase catalysis.

    Louis Y. P. Luk;J. Javier Ruiz-Pernía;William M. Dawson;Maite Roca

  • Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.

    Borys Szefczyk;Adrian J Mulholland;Kara E Ranaghan;W Andrzej Sokalski

  • Ab initio QM/MM study of the citrate synthase mechanism. A low-barrier hydrogen bond is not involved

    Adrian J. Mulholland;and Paul D. Lyne;Martin Karplus

Frequent Co-Authors

Richard B. Sessions
Richard B. Sessions University of Bristol
Marco Mor
Marco Mor University of Parma
Nigel S. Scrutton
Nigel S. Scrutton University of Manchester
Timothy Gallagher
Timothy Gallagher University of Bristol
Francesco Luigi Gervasio
Francesco Luigi Gervasio University College London
Ivonne M.C.M. Rietjens
Ivonne M.C.M. Rietjens Wageningen University & Research
Derek N. Woolfson
Derek N. Woolfson University of Bristol
Susan Wonnacott
Susan Wonnacott University of Bath
Frederik Claeyssens
Frederik Claeyssens University of Sheffield

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