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

Professor

51 - 60 out of 175Page size: 10
  1. 2014
  2. Published

    Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase

    Lawan, N., Ranaghan, K. E., Manby, F. R. & Mulholland, A. J., 21 Jul 2014, In : Chemical Physics Letters. 608, p. 380-385 6 p.

    Research output: Contribution to journalArticle

  3. Published

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

    Lonsdale, R., Rouse, S. L., Sansom, M. S. P. & Mulholland, A. J., 17 Jul 2014, In : PLoS Computational Biology. 10, 7, e1003714.

    Research output: Contribution to journalArticle

  4. Published

    Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions

    Rydberg, P., Lonsdale, R., Harvey, J. N., Mulholland, A. J. & Olsen, L., Jul 2014, In : Journal of Molecular Graphics and Modelling. 52, p. 30-35 6 p.

    Research output: Contribution to journalArticle

  5. Published

    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, M. A. L. & Mulholland, A. J., 8 May 2014, In : Journal of Physical Chemistry B. 118, 18, p. 4771-4783 13 p.

    Research output: Contribution to journalArticle

  6. Published

    QM/MM simulations indicate that Asp185 is the likely catalytic base in the enzymatic reaction of HIV-1 reverse transcriptase

    Rungrotmongkol, T., Mulholland, A. J. & Hannongbua, S., May 2014, In : MedChemComm. 5, 5, p. 593-596 4 p.

    Research output: Contribution to journalArticle

  7. Published

    Rapid Decomposition and Visualisation of Protein-Ligand Binding Free Energies by Residue and by Water

    Woods, C. J., Malaisree, M., Long, B. J. O., McIntosh-Smith, S. N. & Mulholland, A. J., May 2014. 23 p.

    Research output: Contribution to conferencePaper

  8. Published

    Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis

    Daniels, A. D., Campeotto, I., van der Kamp, M. W., Bolt, A. H., Trinh, C. H., Phillips, S. E. V., Pearson, A. R., Nelson, A., Mulholland, A. J. & Berry, A., Apr 2014, In : ACS Chemical Biology. 9, 4, p. 1025-1032 8 p.

    Research output: Contribution to journalArticle

  9. Published

    Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme

    Mlýnský, V., Banáš, P., Šponer, J., van der Kamp, M. W., Mulholland, A. J. & Otyepka, M., 13 Feb 2014, In : Journal of Chemical Theory and Computation. 10, 4, p. 1608-1622 15 p.

    Research output: Contribution to journalArticle

  10. Published

    Role of active site residues in promoting cobalt-carbon bond Homolysis in adenosylcobalamin-dependent Mutases revealed through experiment and computation

    Roman-Melendez, G. D., von Glehn, P., Harvey, J. N., Mulholland, A. J. & Marsh, E. N. G., 14 Jan 2014, In : Biochemistry. 53, 1, p. 169-177 9 p.

    Research output: Contribution to journalArticle

  11. Published

    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. & Mulholland, A. J., 1 Jan 2014, In : Faraday Discussions. 169, p. 477-499 23 p.

    Research output: Contribution to journalArticle

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