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Identification of the Initial Steps in Signal Transduction in the α4β2 Nicotinic Receptor: Insights from Equilibrium and Nonequilibrium Simulations
Oliveira, A. S.O., Shoemark, D. K., Rego Campello, H., Wonnacott, S., Gallagher, T., Sessions, R. B. and Mulholland A.J.
Structure, 2019 just accepted
DOI: 10.1016/j.str.2019.04.008

Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site
Raza, S., Ranaghan, K.E., van der Kamp, M.W., Woods, C.J., Mulholland, A.J., and Azam, S.S.
J. Comput. Aided. Mol. Des. 2019
DOI: 10.1007/s10822-019-00200-4

Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations Support a Concerted Reaction Mechanism for the Zika Virus NS2B/NS3 Serine Protease with Its Substrate.
Nutho, B., Mulholland, A. J., and Rungrotmongkol, T.
J. Phys. Chem. B. 2019 Just Accepted Manuscript

Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-dehydroshikimate and NADPH Suggest Strategies for MtbSDH inhibition.
Punkvang, A., Kamsri, P., Mulholland, A. J., Spencer, J., Hannongbua, S., and Pungpo, P.
J. Chem. Inf. Model. 2019 Just Accepted Manuscript
DOI: 10.1021/acs.jcim.8b00834

Projector-based embedding eliminates density functional dependence for QM/MM calculations of reactions in enzymes and solution
Ranaghan, K. E.,  Shchepanovska, D., Bennie, S. J.,  Lawan, N., Macrae, S. J., Zurek, J., Manby, F. R. and Mulholland, A. J.
J. Chem. Inf. Model., Just Accepted Manuscript
DOI: 10.1021/acs.jcim.8b00940

A Photoresponsive Stiff-Stilbene Ligand Fuels the Reversible Unfolding of G-Quadruplex DNA
O’Hagan, M. P., Haldar, S., Duchi, M., Oliver, T. A. A., Mulholland, A. J., Morales, J. C., and Galan, M.C.
Angewandte Chemie Int. Ed., 2019 (in press)


Loop Motion in Triosephosphate Isomerase is not a Simple Open and Shut Case
Liao, Q.,  Kulkarni, Y., Sengupta, U., Petrović, D., Mulholland, A. J., van der Kamp, M. W., Strodel, B., and Kamerlin, S. C.  L.
J. Am. Chem. Soc., Just Accepted Manuscript
DOI: 10.1021/jacs.8b09378

QM/MM Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme.
Limb,  M..A. L., Suardiaz, R., Grant, I. M., Mulholland, A. J.
Chem. Eur. J., 2018
DOI: 10.1002/chem.201805250.

Maintaining and breaking symmetry in homomeric coiled-coil assemblies
Rhys, G. G., Wood, C. W., Lang, E. J. M., Mulholland, A. J., Brady, R. L., Thomson, A. R. and Woolfson, D. N.
Nature Communications, 2018, 9, 4132

Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
Huggins, D. J., Biggin, P. C., Dämgen, M. A., Essex, J. W., Harris, S. A., Henchman, R. H., Khalid, S., Kuzmanic, A., Laughton, C. A.,  Michel, J., Mulholland, A. J., Rosta, E., Sansom, M. S. P., van der Kamp, M. W.
WIREs Computational Molecular Science, 2018
DOI:  10.1002/wcms.1393

A Multiscale Simulation Approach to Modelling Drug-Protein Binding Kinetics
Haldar, S., Comitani, F., Saladino, G., Woods, C. J., van der Kamp, M. W., Mulholland, A. J. and Gervasio, F. L.
J. Chem. Theory Comput., 2018, Just Accepted Manuscript
DOI: 10.1021/acs.jctc.8b00687

Combined Quantum Mechanics and Molecular Mechanics Studies of Enzymatic Reaction Mechanisms
Ainsley, J., Lodola, A., Mulholland, A. J., Christov, C. Z., and Karabencheva-Christova, T. G.
Advances in Protein Chemistry and Structural Biology, 2018, Vol. 113, Pages 1-32
DOI: 10.1016/bs.apcsb.2018.07.001

Sampling molecular conformations and dynamics in a multiuser virtual reality framework
O’Connor M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., May Thomas, L., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., and David R. Glowacki, D. R.
Science Advances, 2018, Vol. 4, no. 6, eaat2731
DOI: 10.1126/sciadv.aat2731

De novo designed α-helical barrels as receptors for small molecules
Thomas, F., Dawson, W. M., Lang, E. J. M., Burton, A. J., Bartlett, G. J., Rhys, G., Mulholland, A. J., and Woolfson, D. N.
ACS Synth. Biol. 2018 [Epub ahead of print]
DOI: 10.1021/acssynbio.8b00225

Unlocking Nicotinic Selectivity via Direct C‒H Functionalization of (−)-Cytisine
Rego Campello, H., Del Villar, S. G., Honraedt, A., Minguez, T., Oliveira, A. S. F., Ranaghan, K. E., Shoemark, D. K., Bermudez, I., Gotti, C., Sessions, R. B., Mulholland, A. J., Wonnacott, S., and Gallagher T.
Chem, 2018, In press
DOI: 10.1016/j.chempr.2018.05.007

Multiscale simulations of clavulanate inhibition identify the reactive complex in class A β-lactamases and predict efficiency of inhibition
Fritz, R.,  Alzate-Morales, J. H., Spencer, J.,  Mulholland, A. J. and van der Kamp, M. W.
Biochemistry, Just Accepted Manuscript

Understanding complex mechanisms of enzyme reactivity: the case of Limonene-1,2-epoxide hydrolases.
Rinaldi, S., van der Kamp, M. W., Ranaghan, K. E., Mulholland, A. J. and Colombo, G.
ACS Catal., Just Accepted Manuscript
DOI: 10.1021/acscatal.8b00863

QM/MM simulations identify the determinants of catalytic activity differences between type ii dehydroquinase enzymes
Quintana, E. L., van der Kamp, M. W., González-Bello, C. and Mulholland, A. J.
Organic & Biomolecular Chemistry, 2018, Advance Article
DOI: 10.1039/C8OB00066B

Structural Insights from Molecular Dynamics Simulations of Tryptophan 7-Halogenase and Tryptophan 5-Halogenase
Ainsley, J., Mulholland, A. J., Black, G. W., Sparagano, O., Christov, C. Z., and Karabencheva-Christova T. G.
ACS Omega, 2018, 3 (5), pp 4847–4859
DOI: 10.1021/acsomega.8b00385

Multiscale methods in drug design bridge chemical and biological complexity in the search for cures
Amaro, R. E., and Mulholland, A. J.
Nature Reviews Chemistry, 2018, 2, 0148

Experiment and simulation reveal how mutations in functional plasticity regions guide plant monoterpene product outcome
Leferink, N. G. H.,  Ranaghan, K. E., Karrupiah, V., Currin, A.,  van der Kamp, M. W., Mulholland, A.J. and Scrutton, N. S.
ACS Catalysis, 2018, 8 (5), 3780-3791

Dynamical origins of heat capacity changes in enzyme-catalysed reactions
van der Kamp, M. W., Prentice, E. J., Kraakman, K. L., Connolly, M., Mulholland, A. J., and Arcus, V. L.
Nature Communications, 2018, 9, 1177

Biocatalytic Routes to Lactone Monomers for Polymer Production
Messiha, H. L., Ahmed, S. T., Karuppiah, V.,  Suardiaz, R.,  Ascue Avalos, G. A., Fey, N.,  Yeates, S.,  Toogood, H. S.,  Mulholland, A. J. and Scrutton, N. S.
Biochemistry, 2018

P450-Catalyzed Regio- and Diastereoselective Steroid Hydroxylation: Efficient Directed Evolution Enabled by Mutability Landscaping
Acevedo-Rocha, C. G., Gamble, C. G., Lonsdale, R., Li, A., Nett, N., Hoebenreich, S., Lingnau, J. B., Wirtz, C., Fares, C., Hinrichs, H., Deege, A., Mulholland, A. J., Nov, Y., Leys, D., McLean, K. J., Munro, A. W., and Reetz, M.T.
ACS Catalysis, Articles ASAP (As Soon As Publishable), pp 3395–3410

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib
Callegari, D., Ranaghan, K. E., Woods, C.,  Minari, R., Tiseo, M., Mor, M.,  Mulholland A. J. and Lodola, A.
Chemical Science, 2018

Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding
Zhang, X., Bennie, S. J., van der Kamp, M. W., Glowacki, D. R., Manby, F. R., and Mulholland A. J.
Royal Society Open Science, 5:171390


Mechanistic Insights into the Reaction of Chlorination of Tryptophan Catalyzed by Tryptophan 7-Halogenase
Karabencheva-Christova, T. G., Torras, J., Mulholland, A. J., Lodola, A., and Christov, C. Z.
Scientific Reports, 2017, 7:17395

Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase
Jitonnom, J., Mujika, J. I., van der Kamp, M. W., and Mulholland, A. J.
Biochemistry, 2017, 56 (48), 6377-6388

Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations.
Ge, Y., van der Kamp, M. W., Malaisree, M., Liu, D., Liu, Y., Mulholland, A. J.
J Comput Aided Mol Des.,2017, 31(11):995-1007. 

Ab Initio QM/MM Modelling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase
Ranaghan K. E., Morris, W. G., Masgrau, L.,  Senthilkumar, K., Johannissen, L. O., Scrutton, N. S.,  Harvey, J. N., Manby, F. R. and Mulholland, A. J.
J. Phys. Chem. B, 2017, Just Accepted Manuscript

Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme
Watkins, D., Jenkins, J.,  Grayson, K., Wood, N., Steventon, J., Le Vay, K., Goodwin, M., A. Mullen, A., Bailey, H., Crump, M., MacMillan, F.,  Mulholland, A., Cameron, G., Sessions, R., Mann, S. & Anderson J.
Nature Communications, 2017, in press

Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase
Karuppiah, V., Ranaghan, K.E., Leferink, N.G.H., Johannissen, L.O., Shanmugam, M., Ní Cheallaigh, A., Bennett, N.J, Kearsey, L.J., Takano, E., Gardiner, J.M., van der Kamp, M.W., Hay, S., Mulholland, A. J., Leys, D., and Scrutton, N.S.
ACS Catalysis, 2017, in press

Molecular Dynamics, Quantum Mechanics and Combined Quantum Mechanics / Molecular Mechanics Methods for Drug Discovery and Development
Lang, E.J. and Mulholland A.J.
Comprehensive Medicinal Chemistry III

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants
Beker, W., van der Kamp, M.W., Mulholland, A.J. and Sokalski, W.A.
Chem. Theor. Comput., 2017, 13, 2, 945-955.

Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1
Hinchcliffe, P., Yang, Q.E., Portal, E., Young, T., Li, H., Tooke, C.L., Carvalho, M.J., Paterson, N.G., Brem, J., Niumsup, P.R., Tansawai, U., Lei, L., Li, M., Shen, Z.Q., Wang, Y., Schofield, C.J., Mulholland, A.J., Shen, J.Z., Fey, N., Walsh, T.R., and Spencer, J.
Scientific Reports, 2017, 7, 39392


Elucidation of Nonadditive Effects in Protein-Ligand Binding Energies: Thrombin as a Case Study
Calabro, G., Woods, C.J., Powlesland, F., Mey, A.S.J.S., Mulholland, A.J. and Michel, J.
Phys. Chem. B, 2016, 120, 24, 5340-5350.

QM/MM Methods for Simulating Enzyme Reactions
Ranaghan K.E. and Mulholland, A.J.
Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis

A projector embedding approach for multi scale coupled-cluster calculations applied to citrate synthase.
Bennie, S., van der Kamp, M. W., Pennifold, R., Stella, M., Manby, F. R., and Mulholland, A.J.
Chem. Theor. Comput., 2016, in press.

Quantum mechanics/molecular mechanics modelling of drug metabolism: Mexiletine N-hydroxylation by cytochrome P450 1A2.
Lonsdale, R., Fort, R., Rydberg, P., Harvey, J. N. and Mulholland, A. J.
Chemical Research in Toxicology, 2016, in press.

The catalytic mechanism of a natural Diels-Alderase revealed in molecular detail.
Byrne, M., Lees, N., Han, L.-C.,van der Kamp, M. W., Mulholland, A. J., Stach, J. E., Willis, C. and Race, P.
J. Am. Chem. Soc. 2016, in press.

On the temperature dependence of enzyme-catalysed rates.
Arcus, V. L., Prentice, E. J.,Hobbs, J. K., Mulholland, A. J., van der Kamp, M. W., Pudney, C. R., Parker, E. J., Schipper, L. A.
Biochemistry, 2016, 55, 1681-1688.

Dispelling the effects of a sorceress in enzyme catalysis.
Mulholland, A. J.
Proc. Natl. Acad. Sci. USA, 2016, 113, 9, 2328-2330.


In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation.
Gray, A., Harlen, O. G., Harris, S. A., Khalid, S., Leung, Y. M., Lonsdale, R., Mulholland A. J., Pearson, A. R., Read, D. J. and Richardson, R. A.
Acta Cryst. 2015, D71, 162-172.

High-Level QM/MM Calculations Support the Concerted Mechanism for Michael Addition and Covalent Complex Formation in Thymidylate Synthase.
Kaiyawet, N., Lonsdale, R., Rungrotmongkol, T., Mulholland, A. J., & Hannongbua, S.
Chem. Theory and Comput. 2015, 11, 713-722.″

Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions.
Wells, S. A., van der Kamp, M. W., McGeagh, J. D., & Mulholland, A. J.
Plos One 2015, 10(8).

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations for Protein-Ligand Complexes: Free Energies of Binding of Water Molecules in Influenza Neuraminidase.
Woods, C. J., Shaw, K. E., & Mulholland, A. J.
Phys. Chem. B 2015, 119(3), 997-1001.


Large-Scale Density Functional Theory Transition State Searching in Enzymes
Lever G, Cole DJ, Lonsdale R, Ranaghan KE, Wales DJ, Mulholland AJ, Skylaris CK, Payne MC.
Phys. Chem. Lett. 2014, 5 (21), 3614-3619

Comparison of DFT and ab intio QM/MM methods for modelling reaction in chorismate synthase
Lawan N, Ranaghan KE, Manby FR, Mulholland AJ
Chem. Phys. Lett., 2014, (4), pp 380-385

Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions.
Rydberg, P., Lonsdale, R., Harvey, J. N., and Mulholland, A. J.
Journal of Molecular Graphics and Modelling, 2014, 52, 30-35.

A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes
By: Lonsdale, Richard; Rouse, Sarah L.; Sansom, Mark S. P.; et al.
PLoS Comput. Biol., 2014, 10 (7)

QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214.
Jitonnom J, Limb MA, Mulholland AJ.
J Phys Chem B, 118(18):4771-83.

Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis.
Daniels AD, Campeotto I, van der Kamp MW, Bolt AH, Trinh CH, Phillips SE, Pearson AR, Nelson A, Mulholland AJ, Berry A.
ACS Chem Biol. 2014,9(4):1025-32.

QM/MM simulations indicate that Asp185 is the likely catalytic base in the enzymatic reaction of HIV-1 reverse transcriptase
Rungrotmongkol T, Mulholland AJ, Hannongbua S.
Med. Chem. Commun., 2014, 5, 593-596!divAbstract

Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme
Vojtěch Mlýnský, Pavel Banáš, Jiří Šponer, Marc W. van der Kamp, Adrian J. Mulholland, and Michal Otyepka
Chem. Theory Comput., 2014,(4), pp 1608–1622

A catalytic role for methionine revealed by a combination of computation and experiments on phosphite dehydrogenase
Kara E. Ranaghan, John E. Hung, Gail J. Bartlett, Tiddo J. Mooibroek, Jeremy N. Harvey, Derek N. Woolfson, Wilfred A. van der Donk and Adrian J. Mulholland
Chem. Sci., 2014, Advance Article!divAbstract

Role of Active Site Residues in Promoting Cobalt-Carbon Bond Homolysis in Adenosylcobalamin-Dependent Mutases Revealed through Experiment and Computation.
Román-Meléndez GD, von Glehn P, Harvey JN, Mulholland AJ, Marsh EN.
Biochemistry (2014), vol 53, pp 169-177

QM/MM simulations as an assay for carbapenemase activity in class A beta-lactamases.
Chudyk, E. I., Limb, M. A. L., Jones, C., Spencer, J., van der Kamp, M. W., and Mulholland A. J.
Chem. Comm., 2014, 50, 14736-14739.!divAbstract

Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water.
Woods, C. J., Malaisree, M., Michel, J., Long, B., McIntosh-Smith, S., and Mulholland, A. J.
Farad. Discuss., 2014, 169, 477-499.!divAbstract

QM/MM Modelling of Drug-Metabolizing Enzymes
Lonsdale R., Mulholland AJ.
Curr. Top. Med. Chem., 2014, 14 (11), pp 1339-1347


Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity.
Woods CJ, Malaisree M, Long B, McIntosh-Smith S, Mulholland AJ.
Sci Rep. (2013), 3, 3561

Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulation
Woods CJ, Malaisree M, Long B, McIntosh-Smith S, Mulholland AJ.
Biochemistry, (2013), vol 52, 88105-8164

Conformational change and ligand binding in the aristolochene synthase catalytic cycle
van der Kamp MW, Sirirak J, Żurek J, Allemann RK, Mulholland AJ.
Biochemistry, (2013), vol 52, pp 8094-8105

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis.
Luk LY, Javier Ruiz-Pernía J, Dawson WM, Roca M, Loveridge EJ, Glowacki DR, Harvey JN, Mulholland AJ, Tuñón I, Moliner V, Allemann RK.
Proc. Natl. Acad. Sci. USA. 2013 Sep 24.

QM/MM Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9
Lonsdale R, Houghton KT, Zurek J, Bathelt CM, Foloppe N, de Groot MJ, Harvey JN, Mulholland AJ.
J. Am. Chem. Soc., (2013), vol. 135, pp 8001–8015

Non-Empirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase
Chudyk EI, Dyguda-Kazimierowicz E, Langner KM, Sokalski WA, Lodola A, Mor M, Sirirak J, Mulholland AJ
J. Phys. Chem. B, (2013), vol. 117, pp 6656-6666

Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation distinguishes substrate from irreversible covalent inhibitors.
Lodola A, Capoferri L, Rivara S, Tarzia G, Piomelli D, Mulholland AJ, Mor M.
J. Med. Chem., (2013) vol. 56, pp. 2500-12

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology.
van der Kamp MW, Mulholland AJ
Biochemistry, (2013), vol. 52, pp. 2708-2728

Conformational Effects on the pro-S Hydrogen Abstraction Reaction in Cyclooxygenase-1: An Integrated QM/MM and MD Study.
Christov CZ, Lodola A, Karabencheva-Christova TG, Wan S, Coveney PV, Mulholland AJ.
Biophys J. (2013) vol. 104, pp.L5-7.

QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis.
van der Kamp MW, Chaudret R, Mulholland AJ.
FEBS J., (2013), vol. 280, pp. 3120-3131

Computational enzymology
Lodola A, Mulholland AJ
Methods Mol. Biol., (2013), vol. 924, pp. 67-89


Protein dynamics and enzyme catalysis: the ghost in the machine?
Glowacki DR, Harvey JN, Mulholland AJ
Biochem. Soc. Trans., (2012), vol. 40, pp. 515-521

The Basis for Carbapenem Hydrolysis by Class A Beta-Lactamases: A Combined Investigation using Crystallography and Simulations
Fonseca F, Chudyk EI, van der Kamp MW, Correia A, Mulholland AJ, Spencer J
J. Am. Chem. Soc., (2012), vol. 134, pp. 18275-18285

Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions
Lonsdale R, Harvey JN, Mulholland AJ
J. Chem. Theory Comput., (2012), vol. 8, pp. 4637-4645

Long Time Scale GPU Dynamics Reveal the Mechanism of Drug Resistance of the Dual Mutant I223R/H275Y Neuraminidase from h2N1-2009 Influenza Virus
Woods CJ, Malaisree M, Pattarapongdilok N, Sompornpisut P, Hannongbua S, Mulholland AJ
Biochemistry, (2012), vol. 51, pp 4364-4375

Insights into conformational changes of procarboxypeptidase A and B from simulations: a plausible explanation for different intrinsic activity
Jitonnom J, Mulholland AJ
Theor. Chem. Account. (2012), vol. 131, pp. 1224-1229

Taking Ockham’s razor to enzyme dynamics and catalysis
Glowacki DR, Harvey JN, Mulholland AJ
Nature Chemistry (2012), vol. 4, pp. 169-176

Determinants of Reactivity and Selectivity in Soluble Epoxide Hydrolase from QM/MM Modeling
Lonsdale R, Hoyle S, Grey DT, Ridder L, Mulholland AJ
Biochemistry (2012), vol. 51, pp. 1774-1786

A practical guide to modelling enzyme-catalysed reactions
Lonsdale R, Harvey JN, Mulholland AJ
Chem. Soc. Rev. (2012), vol. 41, pp. 3025-3038

Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations
Mujika JI, Lopez X, Mulholland AJ
Org. Biomol. Chem. (2012), vol. 10, pp. 1207-1218


QM/MM Studies of Cytochrome P450 Systems: Application to Drug Metabolism
Lonsdale R, Harvey JN, Mulholland AJ
Iron-Containing Enzymes: Versatile Catalysts of Hydroxylation Reactions in Nature, (2011) pp. 366-399

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?
Lonsdale R, Olah J, Mulholland AJ, Harvey JN
J. Am. Chem. Soc. (2011), vol. 133, pp. 15464-15474

“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling.
van der Kamp MW, McGeagh JD, Mulholland AJ.
Angew. Chem. Int. Ed. Engl. (2011), vol. 50, pp. 10349-10351

Quantum Mechanics/Molecular Mechanics Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB.
Jitonnom J, Lee VS, Nimmanpipug P, Rowlands HA, Mulholland AJ.
Biochemistry (2011), vol. 50, pp. 4697

Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450.
Olah J, Mulholland AJ, Harvey JN.
Proc. Natl. Acad. Sci. USA (2011), vol. 108, pp. 6050

Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase.
Capoferri L, Mor M, Sirirak J, Chudyk E, Mulholland AJ, Lodola A.
J Mol Model. (2011), vol. 17, pp. 2375

Protein dynamics and enzyme catalysis: insights from simulations
McGeagh JD, Ranaghan KE, Mulholland AJ
Biochim. Biophys. Acta (2011), vol. 1814, pp. 1077

Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens
Jitonnom J, Mulholland AJ, Nimmanpipug P, Lee VS
Maejo Int. J. Sci. Technol. (2011), vol. 5, pp. 47

Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling
Lodola A, Capoferri L, Rivara S, Chudyk E, Sirirak J, Dyguda-Kazimierowicz E, Sokalski WA, Mileni M, Tarzia G, Piomelli D, Mor M, Mulholland AJ
Chem. Commun. (2011) vol. 47, pp. 2517

Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions
Claeyssens F, Ranaghan KE, Lawan N, Macrae SJ, Manby FR, Harvey JN, Mulholland AJ
Org. Biomol. Chem. (2011) vol. 9, pp. 1578

A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies
Woods CJ, Malaisree M, Hannongbua S, Mulholland AJ
J. Chem. Phys. (2011) vol. 134, pp. 054114

Comment on “A stationary-wave model of enzyme catalysis” by Carlo Canepa.
Lonsdale R, Harvey JN, Manby FR, Mulholland AJ
J. Comput. Chem. (2011) vol. 32, pp. 368-369


Enzyme Dynamics and Catalysis: Insights from Simulations
McGeagh JD, Mulholland AJ
Kinetics and Dynamics
Challenges and Advances in Computational Chemistry and Physics (2010) vol.12, pp. 375-395

QM and QM/MM Approaches to Evaluating Binding Affinities.
Shaw KE, Woods CJ, Mulholland AJ
Burger’s Medicinal Chemistry, Drug Discovery and Development. 2010

Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions.
Lonsdale R, Harvey JN, Mulholland AJ
J. Phys. Chem. Lett. (2010) vol. 1 pp. 3232-3237

Testing High-Level QM/MM Methods for Modeling Enzyme Reactions: Acetyl-CoA Deprotonation in Citrate Synthase.
van der Kamp MW, Zurek J, Manby FR, Harvey JN, Mulholland AJ
J. Phys. Chem. B (2010) vol. 114 pp. 11303-11314 

Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths.
Lodola A, Sirirak J, Fey N, Rivara S, Mor M, Mulholland AJ
J. Chem. Theor. Comput. (2010) vol. 6 pp. 2948-2960

Compatibility of Quantum Chemical Methods and Empirical (MM) Water Models in Quantum Mechanics/Molecular Mechanics Liquid Water Simulations.
Shaw KE, Woods CJ, Mulholland AJ.
J. Phys. Chem. Lett. (2010) vol. 1 (1) pp. 219-223

Optimal control design of laser pulses for mode specific vibrational excitation in an enzyme-substrate complex
Ren Q, Ranaghan KE, Mulholland AJ, Harvey JN, Manby FR, Balint-Kurti GG.
Chem. Phys. Lett. (2010) vol. 491 (4-6) pp. 230-236

Computer simulations of quantum tunnelling in enzyme-catalysed hydrogen transfer reactions.
Ranaghan KE, Mulholland AJ.
Interdiscip. Sci. Comput. Life Sci. (2010) vol. 2 (1) pp. 78-97

Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods.
Ranaghan KE, Mulholland AJ.
Int. Rev. Phys. Chem. (2010) vol. 29 (1) pp. 65-133

Computational enzymology.
Lonsdale R, Ranaghan KE, Mulholland AJ.
Chem. Commun. (2010) vol. 46 (14) pp. 2354

Compound I Reactivity Defines Alkene Oxidation Selectivity in Cytochrome P450cam.
Lonsdale R, Harvey JN, Mulholland AJ.
J. Phys. Chem. B (2010) vol. 114 (2) pp. 1156-62


Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes
Mujika JI, Mulholland AJ, Harvey JN
Encylopedia of Inorganic Chemistry

Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes
Mujika JI, Mulholland AJ, Harvey JN
in Computational Inorganic and Bioinorganic Chemistry, edited by E. I. Solomon, R. A. Scott and R. B. King, Chichester, UK: John Wiley and Sons, Ltd., 2009, pp. 343-352.

QM/MM study on the mechanism of peptide hydrolysis by carboxypeptidase A.
Szeto MWY, Mujika JI, Zurek J, Mulholland AJ, Harvey JN.
Theochem (2009) vol. 898 (1-3) pp. 106-114

Lennard-Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases.
Pentikainen U, Shaw KE, Senthilkumar K, Woods CJ, Mulholland AJ.
J. Chem. Theory. Comput. (2009) vol. 5 (2) pp. 396-410

High Level QM/MM Modeling of the Formation of the Tetrahedral Intermediate in the Acylation of Wild Type and K73A Mutant TEM-1 Class A beta-Lactamase.
Hermann JC, Pradon J, Harvey JN, Mulholland AJ.
J. Phys. Chem. A (2009) vol. 113 (43) pp. 11984-11994

Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission.
Mujika JI, Lopez X, Mulholland AJ.
J. Phys. Chem. B (2009) vol. 113 (16) pp. 5607-5616

Insights into the mechanism and inhibition of fatty acid amide hydrolase from quantum mechanics/molecular mechanics (QM/MM) modelling.
Lodola A, Mor M, Sirirak J, Mulholland AJ.
Biochem. Soc. Trans. (2009) vol. 37 pp. 363-367


Multiscale modelling of biological systems
Woods CJ, Mulholland AJ
Royal Society of Chemistry Special Periodicals Review: Chemical Modelling: Application and Theory, Ed. Hinchliffe A., 5, 13-50, 2008

Applications and Advances of QM/MM Methods in Computational Enzymology.
Lodola A, Woods CJ, Mulholland AJ.
In: Ralph A. Wheeler and David C. Spellmeyer, editors, Annual Reports in Computational Chemistry, Volume 4.
Amsterdam: Elsevier, 2008, p. 155
ISBN: 978-0-444-53250-3

QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate.
Bowman AL, Grant IM, Mulholland AJ.
Chem. Commun. (2008) (37) pp. 4425-4427

High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase.
van der Kamp MW, Perruccio F, Mulholland AJ.
Chem. Commun. (2008) (16) pp. 1874-1876

Identification of productive inhibitor binding orientation in fatty acid amide hydrolase (FAAH) by QM/MM mechanistic modelling.
Lodola A, Mor M, Rivara S, Christov C, Tarzia G, Piomelli D, Mulholland AJ.
Chem. Commun. (2008) (2) pp. 214-216

Computational and experimental studies on the catalytic mechanism of biliverdin-IX beta reductase.
Smith LJ, Browne S, Mulholland AJ, Mantle TJ.
Biochem. J. (2008) vol. 411 pp. 475-484

Introduction. Biomolecular simulation.
Mulholland AJ
J. R. Soc. Interface (2008) vol. 5 pp. S169-S172

An efficient method for the calculation of quantum mechanics/molecular mechanics free energies.
Woods CJ, Manby FR, Mulholland AJ.
J. Chem. Phys. (2008) vol. 128 (1) pp. 014109

Computational enzymology: modelling the mechanisms of biological catalysts.
Mulholland AJ.
Biochem. Soc. Trans. (2008) vol. 36 pp. 22-26

QM/MM Modeling of Benzene Hydroxylation in Human Cytochrome P450 2C9.
Bathelt CM, Mulholland AJ, Harvey JN.
J. Phys. Chem. A (2008) vol. 112 (50) pp. 13149-13156

Biomolecular simulation and modelling: status, progress and prospects.
van der Kamp MW, Shaw KE, Woods CJ, Mulholland AJ.
J. R. Soc. Interface (2008) vol. 5 pp. S173-S190

Computational enzymology: insight into biological catalysts from modelling.
van der Kamp MW, Mulholland AJ.
Nat. Prod. Rep. (2008) vol. 25 (6) pp. 1001-1014

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds.
Senthilkumar K, Mujika JI, Ranaghan KE, Manby FR, Mulholland AJ, Harvey JN.
J. R. Soc. Interface (2008) vol. 5 pp. S207-S216

Cooperative symmetric to asymmetric conformational transition of the apo-form of scavenger decapping enzyme revealed by simulations.
Pentikaeinen U, Pentikaeinen OT, Mulholland AJ.
Proteins (2008) vol. 70 (2) pp. 498-508


Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling
Mulholland AJ, Grant IM
Chapter 5 in Molecular Materials with Specific Interactions – Modeling and Design
Challenges and Advances in Computational Chemistry and Physics, (2007), vol. 4, pp. 275-304

Analysis of classical and quantum paths for deprotonation of methylamine by methylamine dehydrogenase.
Ranaghan KE, Masgrau L, Scrutton NS, Sutcliffe MJ, Mulholland AJ.
Chemphyschem (2007) vol. 8 (12) pp. 1816-1835

Conformational effects in enzyme catalysis: Reaction via a high energy conformation in fatty acid amide hydrolase.
Lodola A, Mor M, Zurek J, Tarzia G, Piomelli D, Harvey JN, Mulholland AJ.
Biophys. J. (2007) vol. 92 (2) pp. L20-L22

Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: Oxidation of tryptamine by aromatic amine dehydrogenase.
Masgrau L, Ranaghan KE, Scrutton NS, Mulholland AJ, Sutcliffe MJ.
J. Phys. Chem. B (2007) vol. 111 (11) pp. 3032-3047

Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions.
Mulholland AJ.
Chem. Cent. J. (2007) vol. 1 pp. 19

Quantum chemical analysis of reaction paths in chorismate mutase: Conformational effects and electrostatic stabilization.
Szefczyk B, Claeyssens F, Mulholland AJ, Sokalski WA.
Int. J. Quantum Chem. (2007) vol. 107 (12) pp. 2274-2285

Molecular determinants of xenobiotic metabolism: QM/MM simulation of the conversion of 1-chloro-2,4-dinitrobenzene catalyzed by M1-1 glutathione S-transferase.
Bowman AL, Ridder L, Rietjens IMCM, Vervoort J, Mulholland AJ.
Biochemistry (2007) vol. 46 (21) pp. 6353-6363

Ab initio QM/MM modelling of acetyl-CoA deprotonation in the enzyme citrate synthase.
van der Kamp MW, Perruccio F, Mulholland AJ.
J. Mol. Graphics Modell. (2007) vol. 26 (3) pp. 676-690

Active site dynamics and combined quantum mechanics/molecular mechanics (QM/MM) modelling of a HIV-1 reverse transcriptase/DNA/dTTP complex.
Rungrotmongkol T, Mulholland AJ, Hannongbua S.
J. Mol. Graphics Modell. (2007) vol. 26 (1) pp. 1-13

Substrate polarization in enzyme catalysis: QM/MM analysis of the effect of oxaloacetate polarization on acetyl-CoA enolization in citrate synthase.
van der Kamp MW, Perruccio F, Mulholland AJ.
Proteins (2007) vol. 69 (3) pp. 521-535

Comparison of different quantum mechanical/molecular mechanics boundary treatments in the reaction of the hepatitis C virus NS3 protease with the NS5A/5B substrate.
Rodriguez A, Oliva C, Gonzalez M, van der Kamp MW, Mulholland AJ.
J. Phys. Chem. B (2007) vol. 111 (44) pp. 12909-12915


Simulating Enzyme-Catalyzed Reactions
Bowman AL, Mulholland AJ.
Chapter 7, pp. 305-359 in Handbook of Theoretical and Computational Nanotechnology,
Vol. 6, M. Rieth and W. Schommers, Eds.
American Scientific Publishers, 2006.

Modelling Biological Systems
Mulholland AJ.
Chem. Modell. (2006) vol. 4, pp. 23-68
Chemical Modelling: Applications and Theory, Volume 4
RSC Specialist Periodicals Reports, 2006
A. Hinchliffe, Ed. RSC 2006.

High-accuracy computation of reaction barriers in enzymes.
Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schutz M, Thiel S, Thiel W, Werner HJ.
Angew. Chem. Int. Ed. (2006) vol. 45 (41) pp. 6856-9

QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.
Harvey JN, Bathelt CM, Mulholland AJ.
J. Comput. Chem. (2006) vol. 27 (12) pp. 1352-1362

QM and QM/MM studies of selectivity in organic and bioorganic chemistry.
Harvey JN, Aggarwal VK, Bathelt CM, Carreon-Macedo JL, Gallagher T, Holzmann N, Mulholland AJ, Robiette R.
J. Phys. Org. Chem. (2006) vol. 19 (8-9) pp. 608-615

The Fe-CO bond energy in myoglobin: a QM/MM study of the effect of tertiary structure.
Strickland N, Mulholland AJ, Harvey JN.
Biophys. J. (2006) vol. 90 (4) pp. L27-9

Mechanisms of reaction in cytochrome P450: hydroxylation of camphor in P450cam.
Zurek J, Foloppe N, Harvey JN, Mulholland AJ.
Org. Biomol. Chem. (2006) vol. 4 (21) pp. 3931-3937

Atomic description of an enzyme reaction dominated by proton tunneling.
Masgrau L, Roujeinikova A, Johannissen LO, Hothi P, Basran J, Ranaghan KE, Mulholland AJ, Sutcliffe MJ, Scrutton NS, Leys D.
Science (2006) vol. 312 (5771) pp. 237-241

Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase.
Hermann JC, Ridder L, Hotje HD, Mulholland AJ.
Org. Biomol. Chem. (2006) vol. 4 (2) pp. 206-210

Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems.
Sutcliffe MJ, Masgrau L, Roujeinikova A, Johannissen LO, Hothi P, Basran J, Ranaghan KE, Mulholland AJ, Leys D, Scrutton NS.
Philos. Trans. R. Soc B. (2006) vol. 361 (1472) pp. 1375-1386


QM/MM studies of the electronic structure of the compound I intermediate in cytochrome c peroxidase and ascorbate peroxidase.
Bathelt CM, Mulholland AJ, Harvey JN.
Dalton Trans. (2005) (21) pp. 3470-6

QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.
Lodola A, Mor M, Hermann JC, Tarzia G, Piomelli D, Mulholland AJ.
Chem. Commun. (2005) (35) pp. 4399-4401

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization.
Claeyssens F, Ranaghan KE, Manby FR, Harvey JN, Mulholland AJ.
Chem. Commun. (2005) (40) pp. 5068-5070

Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling.
Bathelt CM, Zurek J, Mulholland AJ, Harvey JN.
J. Am. Chem. Soc. (2005) vol. 127 (37) pp. 12900-12908

Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin.
Hermann JC, Hensen C, Ridder L, Mulholland AJ, Holtje HD.
J. Am. Chem. Soc. (2005) vol. 127 (12) pp. 4454-4465

Modelling enzyme reaction mechanisms, specificity and catalysis.
Mulholland AJ.
Drug discovery today (2005) vol. 10 (20) pp. 1393-1402


Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.
Bathelt CM, Ridder L, Mulholland AJ, Harvey JN.
Org. Biomol. Chem. (2004) vol. 2 (20) pp. 2998-3005

Conformational effects in enzyme catalysis: QM/MM free energy calculation of the ‘NAC’ contribution in chorismate mutase.
Ranaghan KE, Mulholland AJ.
Chem. Commun. (2004) (10) pp. 1238-1239

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.
Ranaghan KE, Ridder L, Szefczyk B, Sokalski WA, Hermann JC, Mulholland AJ.
Org. Biomol. Chem. (2004) vol. 2 (7) pp. 968-980

Differential transition-state stabilization in enzyme catalysis: Quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.
Szefczyk B, Mulholland AJ, Ranaghan KE, Sokalski WA.
J. Am. Chem. Soc. (2004) vol. 126 (49) pp. 16148-16159

MM and QM/MM modeling of threonyl-tRNA synthetase: Model testing and simulations.
Zurek J, Bowman AL, Sokalski WA, Mulholland AJ.
Struct. Chem. (2004) vol. 15 (5) pp. 405-414


Quantum-mechanical/Molecular-mechanical Methods in Medicinal Chemistry
Perruccio F, Ridder L, Mulholland AJ
Chapter 6, pp. 177-198 in ‘Quantum Medicinal Chemistry’, P. Carloni & F. Alber, Eds., Wiley-VCH, Weinheim (2003).

Modeling biotransformation reactions by combined quantum mechanical/molecular mechanical approaches: From structure to activity.
Ridder L, Mulholland AJ.
Curr. Top. Med. Chem. (2003) vol. 3 (11) pp. 1241-1256

Aromatic hydroxylation by cytochrome P450: Model calculations of mechanism and substituent effects.
Bathelt CM, Ridder L, Mulholland AJ, Harvey JN.
J. Am. Chem. Soc. (2003) vol. 125 (49) pp. 15004-15005

Ab initio QM/MM modeling of the hydroxylation step in p-hydroxybenzoate hydroxylase.
Ridder L, Harvey JN, Rietjens IMCM, Vervoort J, Mulholland AJ.
J. Phys. Chem. B (2003) vol. 107 (9) pp. 2118-2126

Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase.
Ranaghan KE, Ridder L, Szefczyk B, Sokalski WA, Hermann JC, Mulholland AJ.
Mol. Phys. (2003) vol. 101 (17) pp. 2695-2714

Identification of Glu166 as the general base in the acylation reaction of class A beta-lactamases through QM/MM modeling.
Hermann JC, Ridder L, Mulholland AJ, Holtje HD.
J. Am. Chem. Soc. (2003) vol. 125 (32) pp. 9590-9591

2002 and earlier

Quantum mechanical/molecular mechanical free energy simulations of the glutathione S-transferase (M1-1) reaction with phenanthrene 9,10-oxide.
Ridder L, Rietjens IMCM, Vervoort J, Mulholland AJ.
J. Am. Chem. Soc. (2002) vol. 124 (33) pp. 9926-9936

The QM/MM Approach to Enzymatic Reactions
Mulholland AJ.
Chapter 14, pp. 597-653 in ‘Theoretical Biochemistry’, L.A. Erikkson, Ed., Elsevier, Amsterdam (2001).

A quantum mechanical/molecular mechanical study of the hydroxylation of phenol and halogenated derivatives by phenol hydroxylase.
Ridder L, Mulholland AJ, Rietjens IMCM, Vervoort J.
J. Am. Chem. Soc. (2000) vol. 122 (36) pp. 8728-8738

Ab initio QM/MM study of the citrate synthase mechanism. A low-barrier hydrogen bond is not involved.
Mulholland AJ, Lyne PD, Karplus M.
J. Am. Chem. Soc. (2000) vol. 122 (3) pp. 534-535

Combined quantum mechanical and molecular mechanical reaction pathway calculation for aromatic hydroxylation by p-hydroxybenzoate-3-hydroxylase.
Ridder L, Mulholland AJ, Rietjens IMCM, Vervoort J.
J. Mol. Graphics Model. (1999) vol. 17 (3-4) pp. 163

Active-site dynamics of ASADH – A bacterial biosynthetic enzyme.
Hadfield AT, Mulholland AJ.
Int. J. Quantum Chem. (1999) vol. 73 (2) pp. 137-146

Modeling the Citrate Synthase Reaction: QM/MM and Small Model Calculations
Mulholland AJ, Richards WG.
Transition State Modeling for Catalysis, Chapter 35, 1999, pp 448-461
ACS Symposium Series, Volume 721
DOI: 10.1021/bk-1999-0721.ch035

Calculations on the substrates of citrate synthase – I. Oxaloacetate.
Mulholland AJ, Richards WG.
Theochem (1998) vol. 429 pp. 13-21

A model of the condensation step in the citrate synthase reaction.
Mulholland AJ, Richards WG.
Theochem (1998) vol. 427 pp. 175-184

Correlation of calculated activation energies with experimental rate constants for an enzyme catalyzed aromatic hydroxylation.
Ridder L, Mulholland AJ, Vervoort J, Rietjens IMCM.
J. Am. Chem. Soc. (1998) vol. 120 (30) pp. 7641-7642

Modeling enzyme reaction intermediates and transition states: Citrate synthase.
Mulholland AJ, Richards WG.
J. Phys. Chem. B (1998) vol. 102 (34) pp. 6635-6646

Acetyl-CoA enolization in citrate synthase: A quantum mechanical molecular mechanical (QM/MM) study.
Mulholland AJ, Richards WG.
Proteins (1997) vol. 27 (1) pp. 9-25;2-D

Combined quantum and molecular mechanical study of DNA cross-linking by nitrous-acid.
Elcock AH, Lyne PD, Mulholland AJ, Nandra A, Richards WG.
J. Am. Chem. Soc. (1995) vol. 117 (16) pp. 4706-4707

Insights into chorismate mutase catalysis from a combined QM/MM simulation of the enzyme reaction.
Lyne PD, Mulholland AJ, Richards WG.
J. Am. Chem. Soc. (1995) vol. 117 (45) pp. 11345-11350

A comparison of semiempirical and ab initio transition states for HF elimination in unimolecular decompositions.
Mulholland AJ, Richards WG.
Int. J. Quantum Chem. (1994) vol. 51 (3) pp. 161-172

Computer modelling of enzyme catalysed reaction mechanisms.
Mulholland AJ, Grant GH, Richards WG.
Protein Eng. (1993) vol. 6 (2) pp. 133-147

The calculation of product quantum state distributions and partial cross-sections in time-dependent molecular collision and photodissociation theory.
Balint-Kurti GG, Dixon RN, Marston CC, Mulholland AJ
Computer Physics Communications (1991) vol. 63 pp. 126-134