Works matching AU Mulholland, Adrian J.

Results: 53

Dynamical nonequilibrium molecular dynamics simulations reveal allosteric networks, signal transduction mechanisms, and sites associated with drug resistance in biomolecular systems.

Published in:

Molecular Physics, 2025, v. 123, n. 7/8, p. 1, doi. 10.1080/00268976.2024.2428350

By:

Balega, Balazs;
Beer, Michael;
Spencer, James;
Colombo, Giorgio;
Serapian, Stefano A.;
Oliveira, A. Sofia F.;
Mulholland, Adrian J.

Publication type:

Article

'Lethal Synthesis' of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling.

Published in:

Angewandte Chemie, 2011, v. 123, n. 44, p. 10533, doi. 10.1002/ange.201103260

By:

van der Kamp, Marc W.;
McGeagh, John D.;
Mulholland, Adrian J.

Publication type:

Article

QM and QM/MM studies of selectivity in organic and bioorganic chemistry.

Published in:

Journal of Physical Organic Chemistry, 2006, v. 19, n. 8/9, p. 608, doi. 10.1002/poc.1030

By:

Harvey, Jeremy N.;
Aggarwal, Varinder K.;
Bathelt, Christine M.;
Carreón-Macedo, José-Luis;
Gallagher, Timothy;
Holzmann, Nicole;
Mulholland, Adrian J.;
Robiette, Raphaél

Publication type:

Article

High-Accuracy Computation of Reaction Barriers in Enzymes.

Published in:

Angewandte Chemie International Edition, 2006, v. 45, n. 41, p. 6856, doi. 10.1002/anie.200602711

By:

Claeyssens, Frederik;
Harvey, Jeremy N.;
Manby, Frederick R.;
Mata, Ricardo A.;
Mulholland, Adrian J.;
Ranaghan, Kara E.;
Schütz, Martin;
Thiel, Stephan;
Thiel, Walter;
Werner, Hans-Joachim

Publication type:

Article

QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1352, doi. 10.1002/jcc.20446

By:

Harvey, Jeremy N.;
Bathelt, Christine M.;
Mulholland, Adrian J.

Publication type:

Article

Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg‐White Lysozyme.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 3, p. 764, doi. 10.1002/chem.201805250

By:

Limb, Michael A. L.;
Suardíaz, Reynier;
Grant, Ian M.;
Mulholland, Adrian J.

Publication type:

Article

Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics.

Published in:

eLife, 2021, p. 1, doi. 10.7554/eLife.66567

By:

Galdadas, Ioannis;
Shen Qu;
Oliveira, Ana Sofia F.;
Olehnovics, Edgar;
Mack, Andrew R.;
Mojica, Maria F.;
Agarwal, Pratul K.;
Tooke, Catherine L.;
Gervasio, Francesco Luigi;
Spencer, James;
Bonomo, Robert A.;
Mulholland, Adrian J.;
Haider, Shozeb

Publication type:

Article

Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-97368-3

By:

Ashraf, Sajda;
Ranaghan, Kara E.;
Woods, Christopher J.;
Mulholland, Adrian J.;
Ul-Haq, Zaheer

Publication type:

Article

Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2.

Published in:

Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-021-27881-6

By:

Gupta, Kapil;
Toelzer, Christine;
Williamson, Maia Kavanagh;
Shoemark, Deborah K.;
Oliveira, A. Sofia F.;
Matthews, David A.;
Almuqrin, Abdulaziz;
Staufer, Oskar;
Yadav, Sathish K. N.;
Borucu, Ufuk;
Garzoni, Frederic;
Fitzgerald, Daniel;
Spatz, Joachim;
Mulholland, Adrian J.;
Davidson, Andrew D.;
Schaffitzel, Christiane;
Berger, Imre

Publication type:

Article

Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase.

Published in:

Molecular Physics, 2003, v. 101, n. 17, p. 2695, doi. 10.1080/00268970310001593286

By:

Ranaghan, Kara E.;
Ridder, Lars;
Szefczyk, Borys;
Sokalski, W. Andrzej;
Hermann, Johannes C.;
Mulholland, Adrian J.

Publication type:

Article

Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions.

Published in:

PLoS ONE, 2015, v. 10, n. 8, p. 1, doi. 10.1371/journal.pone.0133372

By:

Wells, Stephen A.;
van der Kamp, Marc W.;
McGeagh, John D.;
Mulholland, Adrian J.

Publication type:

Article

Free energy along drug-protein binding pathways interactively sampled in virtual reality.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43523-x

By:

Deeks, Helen M.;
Zinovjev, Kirill;
Barnoud, Jonathan;
Mulholland, Adrian J.;
van der Kamp, Marc W.;
Glowacki, David R.

Publication type:

Article

Free energy along drug-protein binding pathways interactively sampled in virtual reality.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43523-x

By:

Deeks, Helen M.;
Zinovjev, Kirill;
Barnoud, Jonathan;
Mulholland, Adrian J.;
van der Kamp, Marc W.;
Glowacki, David R.

Publication type:

Article

A conserved arginine with non‐conserved function is a key determinant of agonist selectivity in α7 nicotinic ACh receptors.

Published in:

British Journal of Pharmacology, 2021, v. 178, n. 7, p. 1651, doi. 10.1111/bph.15389

By:

Minguez‐Viñas, Teresa;
Nielsen, Beatriz E.;
Shoemark, Deborah K.;
Gotti, Cecilia;
Sessions, Richard B.;
Mulholland, Adrian J.;
Bouzat, Cecilia;
Wonnacott, Susan;
Gallagher, Timothy;
Bermudez, Isabel;
Oliveira, Ana Sofia

Publication type:

Article

Allosteric modulation by the fatty acid site in the glycosylated SARS-CoV-2 spike.

Published in:

eLife, 2025, p. 1, doi. 10.7554/eLife.97313

By:

F. Oliveira, A. Sofia;
Kearns, Fiona L.;
Rosenfeld, Mia A.;
Casalino, Lorenzo;
Tulli, Lorenzo;
Berger, Imre;
Schaffitzel, Christiane;
Davidson, Andrew D.;
Amaro, Rommie E.;
Mulholland, Adrian J.

Publication type:

Article

Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1.

Published in:

Scientific Reports, 2017, p. 39392, doi. 10.1038/srep39392

By:

Hinchliffe, Philip;
Yang, Qiu E.;
Portal, Edward;
Young, Tom;
Li, Hui;
Tooke, Catherine L.;
Carvalho, Maria J.;
Paterson, Neil G.;
Brem, Jürgen;
Niumsup, Pannika R.;
Tansawai, Uttapoln;
Lei, Lei;
Li, Mei;
Shen, Zhangqi;
Wang, Yang;
Schofield, Christopher J.;
Mulholland, Adrian J;
Shen, Jianzhong;
Fey, Natalie;
Walsh, Timothy R.

Publication type:

Article

Maintaining and breaking symmetry in homomeric coiled-coil assemblies.

Published in:

Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-06391-y

By:

Rhys, Guto G.;
Wood, Christopher W.;
Lang, Eric J. M.;
Mulholland, Adrian J.;
Brady, R. Leo;
Thomson, Andrew R.;
Woolfson, Derek N.

Publication type:

Article

Dynamical origins of heat capacity changes in enzyme-catalysed reactions.

Published in:

Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-03597-y

By:

van der Kamp, Marc W.;
Prentice, Erica J.;
Kraakman, Kirsty L.;
Connolly, Michael;
Mulholland, Adrian J.;
Arcus, Vickery L.

Publication type:

Article

Cooperative symmetric to asymmetric conformational transition of the apo-form of scavenger decapping enzyme revealed by simulations.

Published in:

Proteins, 2008, v. 70, n. 2, p. 498, doi. 10.1002/prot.21540

By:

Pentikäinen, Ulla;
Pentikäinen, Olli T.;
Mulholland, Adrian J.

Publication type:

Article

Substrate polarization in enzyme catalysis: QM/MM analysis of the effect of oxaloacetate polarization on acetyl-CoA enolization in citrate synthase.

Published in:

Proteins, 2007, v. 69, n. 3, p. 521, doi. 10.1002/prot.21482

By:

van der Kamp, Marc W.;
Perruccio, Francesca;
Mulholland, Adrian J.

Publication type:

Article

Acetyl-CoA enolization in citrate synthase: A quantum mechanical/molecular mechanical (QM/MM) study.

Published in:

Proteins, 1997, v. 27, n. 1, p. 9, doi. 10.1002/(SICI)1097-0134(199701)27:1<9::AID-PROT3>3.0.CO;2-D

By:

Mulholland, Adrian J.;
Richards, W. Graham

Publication type:

Article

Science after Brexit: bright spots on the Horizon?

Published in:

EMBO Reports, 2023, v. 24, n. 6, p. 1, doi. 10.15252/embr.202357409

By:

Mulholland, Adrian J;
Kamerlin, Shina Caroline Lynn

Publication type:

Article

Structural resolution of switchable states of a de novo peptide assembly.

Published in:

Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-21851-8

By:

Dawson, William M.;
Lang, Eric J. M.;
Rhys, Guto G.;
Shelley, Kathryn L.;
Williams, Christopher;
Brady, R. Leo;
Crump, Matthew P.;
Mulholland, Adrian J.;
Woolfson, Derek N.

Publication type:

Article

SARS-CoV-2 spike variants differ in their allosteric responses to linoleic acid.

Published in:

Journal of Molecular Cell Biology, 2023, v. 15, n. 3, p. 1, doi. 10.1093/jmcb/mjad021

By:

Oliveira, A Sofia F;
Shoemark, Deborah K;
Davidson, Andrew D;
Berger, Imre;
Schaffitzel, Christiane;
Mulholland, Adrian J

Publication type:

Article

Protein dynamics and enzyme catalysis: the ghost in the machine?

Published in:

Biochemical Society Transactions, 2012, v. 40, n. 3, p. 515, doi. 10.1042/BST20120047

By:

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

Publication type:

Article

A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes.

Published in:

PLoS Computational Biology, 2014, v. 10, n. 7, p. 1, doi. 10.1371/journal.pcbi.1003714

By:

Lonsdale, Richard;
Rouse, Sarah L.;
Sansom, Mark S. P.;
Mulholland, Adrian J.

Publication type:

Article

A Functional Interaction Between Y674-R685 Region of the SARS-CoV-2 Spike Protein and the Human α7 Nicotinic Receptor.

Published in:

Molecular Neurobiology, 2022, v. 59, n. 10, p. 6076, doi. 10.1007/s12035-022-02947-8

By:

Chrestia, Juan Facundo;
Oliveira, Ana Sofia;
Mulholland, Adrian J.;
Gallagher, Timothy;
Bermúdez, Isabel;
Bouzat, Cecilia

Publication type:

Article

Dynamical nonequilibrium molecular dynamics reveals the structural basis for allostery and signal propagation in biomolecular systems.

Published in:

European Physical Journal B: Condensed Matter, 2021, v. 94, n. 7, p. 1, doi. 10.1140/epjb/s10051-021-00157-0

By:

Oliveira, A. Sofia F.;
Ciccotti, Giovanni;
Haider, Shozeb;
Mulholland, Adrian J.

Publication type:

Article

Comment on 'A stationary-wave model of enzyme catalysis' by Carlo Canepa.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 368, doi. 10.1002/jcc.21618

By:

Lonsdale, Richard;
Harvey, Jeremy N.;
Manby, Frederick R.;
Mulholland, Adrian J.

Publication type:

Article

Analysis of Classical and Quantum Paths for Deprotonation of Methylamine by Methylamine Dehydrogenase.

Published in:

ChemPhysChem, 2007, v. 8, n. 12, p. 1816, doi. 10.1002/cphc.200700143

By:

Ranaghan, Kara E.;
Masgrau, Laura;
Scrutton, Nigel S.;
Sutcliffe, Michael J.;
Mulholland, Adrian J.

Publication type:

Article

Frontispiz: Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS‐CoV‐2 Spike Protein.

Published in:

Angewandte Chemie, 2021, v. 133, n. 13, p. 1, doi. 10.1002/ange.202181362

By:

Shoemark, Deborah K.;
Colenso, Charlotte K.;
Toelzer, Christine;
Gupta, Kapil;
Sessions, Richard B.;
Davidson, Andrew D.;
Berger, Imre;
Schaffitzel, Christiane;
Spencer, James;
Mulholland, Adrian J.

Publication type:

Article

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

Published in:

Angewandte Chemie, 2021, v. 133, n. 13, p. 7174, doi. 10.1002/ange.202015639

By:

Shoemark, Deborah K.;
Colenso, Charlotte K.;
Toelzer, Christine;
Gupta, Kapil;
Sessions, Richard B.;
Davidson, Andrew D.;
Berger, Imre;
Schaffitzel, Christiane;
Spencer, James;
Mulholland, Adrian J.

Publication type:

Article

A Photoresponsive Stiff‐Stilbene Ligand Fuels the Reversible Unfolding of G‐Quadruplex DNA.

Published in:

Angewandte Chemie, 2019, v. 131, n. 13, p. 4378, doi. 10.1002/ange.201900740

By:

O'Hagan, Michael P.;
Haldar, Susanta;
Duchi, Marta;
Oliver, Thomas A. A.;
Mulholland, Adrian J.;
Morales, Juan C.;
Galan, M. Carmen

Publication type:

Article

Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 10, p. 479, doi. 10.1007/s10822-023-00519-z

By:

Hanpaibool, Chonnikan;
Ounjai, Puey;
Yotphan, Sirilata;
Mulholland, Adrian J.;
Spencer, James;
Ngamwongsatit, Natharin;
Rungrotmongkol, Thanyada

Publication type:

Article

Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 5, p. 461, doi. 10.1007/s10822-019-00200-4

By:

Raza, Saad;
Ranaghan, Kara E.;
van der Kamp, Marc W.;
Woods, Christopher J.;
Mulholland, Adrian J.;
Azam, Syed Sikander

Publication type:

Article

Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity.

Published in:

Scientific Reports, 2013, p. 1, doi. 10.1038/srep03561

By:

Woods, Christopher J.;
Malaisree, Maturos;
Long, Ben;
McIntosh-Smith, Simon;
Mulholland, Adrian J.

Publication type:

Article

Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme.

Published in:

Nature Communications, 2017, v. 8, n. 1, p. 1, doi. 10.1038/s41467-017-00541-4

By:

Watkins, Daniel W.;
Jenkins, Jonathan M. X.;
Grayson, Katie J.;
Wood, Nicola;
Steventon, Jack W.;
Le Vay, Kristian K.;
Goodwin, Matthew I.;
Mullen, Anna S.;
Bailey, Henry J.;
Crump, Matthew P.;
MacMillan, Fraser;
Mulholland, Adrian J.;
Cameron, Gus;
Sessions, Richard B.;
Mann, Stephen;
Ross Anderson, J. L.

Publication type:

Article

Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods.

Published in:

International Reviews in Physical Chemistry, 2010, v. 29, n. 1, p. 65, doi. 10.1080/01442350903495417

By:

Ranaghan, Kara E.;
Mulholland, Adrian J.

Publication type:

Article

Active-site dynamics of ASADH-A bacterial biosynthetic enzyme.

Published in:

International Journal of Quantum Chemistry, 1999, v. 73, n. 2, p. 137, doi. 10.1002/(SICI)1097-461X(1999)73:2<137::AID-QUA8>3.0.CO;2-Q

By:

Hadfield, Andrea T.;
Mulholland, Adrian J.

Publication type:

Article

A comparison of semiempirical and ab initio transition states for HF elimination in unimolecular decompositions.

Published in:

International Journal of Quantum Chemistry, 1994, v. 51, n. 3, p. 161, doi. 10.1002/qua.560510306

By:

Mulholland, Adrian J.;
Richards, W. Graham

Publication type:

Article

Electronic structure benchmark calculations of CO<sub>2</sub> fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 24, p. 2151, doi. 10.1002/jcc.26380

By:

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

Publication type:

Article

QM/ MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis.

Published in:

FEBS Journal, 2013, v. 280, n. 13, p. 3120, doi. 10.1111/febs.12158

By:

Kamp, Marc W.;
Chaudret, Robin;
Mulholland, Adrian J.

Publication type:

Article

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking.

Published in:

PLoS ONE, 2020, n. 3, p. 1, doi. 10.1371/journal.pone.0228461

By:

Deeks, Helen M.;
Walters, Rebecca K.;
Hare, Stephanie R.;
O'Connor, Michael B.;
Mulholland, Adrian J.;
Glowacki, David R.

Publication type:

Article

Frontispiece: Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS‐CoV‐2 Spike Protein.

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 13, p. 1, doi. 10.1002/anie.202181362

By:

Shoemark, Deborah K.;
Colenso, Charlotte K.;
Toelzer, Christine;
Gupta, Kapil;
Sessions, Richard B.;
Davidson, Andrew D.;
Berger, Imre;
Schaffitzel, Christiane;
Spencer, James;
Mulholland, Adrian J.

Publication type:

Article

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

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 13, p. 7098, doi. 10.1002/anie.202015639

By:

Shoemark, Deborah K.;
Colenso, Charlotte K.;
Toelzer, Christine;
Gupta, Kapil;
Sessions, Richard B.;
Davidson, Andrew D.;
Berger, Imre;
Schaffitzel, Christiane;
Spencer, James;
Mulholland, Adrian J.

Publication type:

Article

A Photoresponsive Stiff‐Stilbene Ligand Fuels the Reversible Unfolding of G‐Quadruplex DNA.

Published in:

Angewandte Chemie International Edition, 2019, v. 58, n. 13, p. 4334, doi. 10.1002/anie.201900740

By:

O'Hagan, Michael P.;
Haldar, Susanta;
Duchi, Marta;
Oliver, Thomas A. A.;
Mulholland, Adrian J.;
Morales, Juan C.;
Galan, M. Carmen

Publication type:

Article

Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors.

Published in:

International Journal of Molecular Sciences, 2019, v. 20, n. 18, p. 4468, doi. 10.3390/ijms20184468

By:

Kiani, Yusra Sajid;
Ranaghan, Kara E.;
Jabeen, Ishrat;
Mulholland, Adrian J.

Publication type:

Article

Quantum chemical analysis of reaction paths in chorismate mutase: Conformational effects and electrostatic stabilization.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 12, p. 2274, doi. 10.1002/qua.21354

By:

Szefczyk, Borys;
Claeyssens, Frederik;
Mulholland, Adrian J.;
Sokalski, W. Andrzej

Publication type:

Article

Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation.

Published in:

ChemBioChem, 2020, v. 21, n. 7, p. 985, doi. 10.1002/cbic.201900672

By:

Leferink, Nicole G. H.;
Ranaghan, Kara E.;
Battye, Jaime;
Johannissen, Linus O.;
Hay, Sam;
Kamp, Marc W.;
Mulholland, Adrian J.;
Scrutton, Nigel S.

Publication type:

Article

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

Published in:

WIREs: Computational Molecular Science, 2019, v. 9, n. 3, p. N.PAG, doi. 10.1002/wcms.1393

By:

Huggins, David J.;
Biggin, Philip C.;
Dämgen, Marc A.;
Essex, Jonathan W.;
Harris, Sarah A.;
Henchman, Richard H.;
Khalid, Syma;
Kuzmanic, Antonija;
Laughton, Charles A.;
Michel, Julien;
Mulholland, Adrian J.;
Rosta, Edina;
Sansom, Mark S. P.;
van der Kamp, Marc W.

Publication type:

Article