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Professor Adrian J MulhollandB.Sc.(Bristol), D.Phil.(Oxon.)

Professor

71 - 80 out of 180Page size: 10
  1. 2013
  2. Published

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

    van der Kamp, M. W., Chaudret, R. & Mulholland, A. J., Jul 2013, In : FEBS Journal. 280, 13, p. 3120-3131 12 p.

    Research output: Contribution to journalArticle

  3. Published

    Nonempirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase

    Chudyk, E. I., Dyguda-Kazimierowicz, E., Langner, K. M., Sokalski, W. A., Lodola, A., Mor, M., Sirirak, J. & Mulholland, A. J., 6 Jun 2013, In : Journal of Physical Chemistry B. 117, 22, p. 6656-6666 11 p.

    Research output: Contribution to journalArticle

  4. Published

    Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

    Lonsdale, R., Houghton, K. T., Zurek, J., Bathelt, C. M., Foloppe, N., de Groot, M. J., Harvey, J. N. & Mulholland, A. J., 29 May 2013, In : Journal of the American Chemical Society. 135, 21, p. 8001-8015 15 p.

    Research output: Contribution to journalArticle

  5. Published

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

    van der Kamp, M. W. & Mulholland, A. J., 23 Apr 2013, In : Biochemistry. 52, 16, p. 2708-28 21 p.

    Research output: Contribution to journalArticle

  6. Published

    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, A. & Mor, M., 28 Mar 2013, In : Journal of Medicinal Chemistry. 56, 6, p. 2500-2512 13 p.

    Research output: Contribution to journalArticle

  7. Published

    Conformational Effects on the pro-S Hydrogen Abstraction Reaction in Cyclooxygenase-1: An Integrated QM/MM and MD Study

    Christov, C. Z., Lodola, A., Karabencheva-Christova, T. G., Wan, S., Coveney, P. V. & Mulholland, A. J., 5 Mar 2013, In : Biophysical Journal. 104, 5, p. L5-L7 3 p.

    Research output: Contribution to journalArticle

  8. Published

    Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulation

    Woods, C. J., Malaisree, M., Long, B. J. O., McIntosh-Smith, S. N. & Mulholland, A. J., 2013, In : Biochemistry. 52, 45, p. 8150–8164

    Research output: Contribution to journalArticle

  9. 2012
  10. Published

    The Basis for Carbapenem Hydrolysis by Class A β-Lactamases: A Combined Investigation using Crystallography and Simulations.

    Fonseca, M. F., Chudyk, E. I., Van der Kamp, M. W., Correia, A., Mulholland, A. J. & Spencer, J., 7 Nov 2012, In : Journal of the American Chemical Society. 134, 44, p. 18275-18285 11 p.

    Research output: Contribution to journalArticle

  11. Published

    Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions

    Lonsdale, R., Harvey, J. N. & Mulholland, A. J., Nov 2012, In : Journal of Chemical Theory and Computation. 8, 11, p. 4637-4645 9 p.

    Research output: Contribution to journalArticle

  12. Published

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

    Glowacki, D. R., Harvey, J. N. & Mulholland, A. J., Jun 2012, In : Biochemical Society Transactions. 40, p. 515-521 7 p.

    Research output: Contribution to journalArticle

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