Skip to content

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

Professor

41 - 50 out of 175Page size: 10
  1. 2016
  2. Published

    Quantum mechanics/molecular mechanics modeling of drug metabolism: Mexiletine N-hydroxylation by cytochrome P450 1A2

    Lonsdale, R., Fort, R., Rydberg, P., Harvey, J. & Mulholland, A., 20 Jun 2016, In : Chemical Research in Toxicology. 29, 6, p. 963-971 9 p.

    Research output: Contribution to journalArticle

  3. Published

    A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

    Bennie, S., Van der Kamp, M., Pennifold, R., Stella, M., Manby, F. & Mulholland, A., 14 Jun 2016, In : Journal of Chemical Theory and Computation. 12, 6, p. 2689-2697 9 p.

    Research output: Contribution to journalArticle

  4. Published

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

    Byrne, M. J., Lees, N. R., Han, L. C., Van Der Kamp, M. W., Mulholland, A. J., Stach, J. E. M., Willis, C. L. & Race, P. R., 18 May 2016, In : Journal of the American Chemical Society. 138, 19, p. 6095-6098 4 p.

    Research output: Contribution to journalArticle

  5. Published

    On the Temperature Dependence of Enzyme-catalyzed Rates

    Arcus, VL., Prentice, E. J., Hobbs, JK., Mulholland, A. J., Van der Kamp, M. W., Pudney, C. R., Parker, EJ. & Schipper, L. A., 29 Mar 2016, In : Biochemistry. 55, 12, p. 1681–1688 8 p.

    Research output: Contribution to journalArticle

  6. Published

    Dispelling the effects of a sorceress in enzyme catalysis

    Mulholland, A. J., 1 Mar 2016, In : Proceedings of the National Academy of Sciences of the United States of America. 113, 9, p. 2328-30 3 p.

    Research output: Contribution to journalArticle

  7. 2015
  8. Published

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

    Wells, S., Van der Kamp, M., Mcgeagh, J. & Mulholland, A., 4 Aug 2015, In : PLoS ONE. 10, 8, 21 p., e0133372.

    Research output: Contribution to journalArticle

  9. Published

    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., 22 Jan 2015, In : Journal of Physical Chemistry B. 119, 3, p. 997-1001 5 p.

    Research output: Contribution to journalArticle

  10. Published

    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. & Richardson, R. A., 1 Jan 2015, In : Acta Crystallographica Section D: Biological Crystallography. D71, 1, p. 162-172 11 p.

    Research output: Contribution to journalArticle

  11. 2014
  12. Published

    QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases

    Chudyk, E. I., Limb, M. A. L., Jones, C., Spencer, J., van der Kamp, M. W. & Mulholland, A. J., 7 Dec 2014, In : Chemical Communications. 50, 94, p. 14736-14739 4 p.

    Research output: Contribution to journalArticle

  13. Published

    Large-scale density functional theory transition state searching in enzymes

    Lever, G., Cole, D. J., Lonsdale, R., Ranaghan, K. E., Wales, D. J., Mulholland, A. J., Skylaris, C. K. & Payne, M. C., 6 Nov 2014, In : Journal of Physical Chemistry Letters. 5, 21, p. 3614-3619 6 p.

    Research output: Contribution to journalArticle

Previous 1 2 3 4 5 6 7 8 ...18 Next