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

Professor

51 - 60 out of 180Page size: 10
  1. 2015
  2. 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

  3. 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

  4. 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

  5. 2014
  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

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