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

Professor

1 - 10 out of 172Page size: 10
  1. 2019
  2. Published

    Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site

    Raza, S., Ranaghan, K., Van der Kamp, M., Woods, C., Mulholland, A. & Azam, S. S., May 2019, In : Journal of Computer-Aided Molecular Design. 33, 5, p. 461-475 15 p.

    Research output: Contribution to journalArticle

  3. Published
  4. Published

    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., Spencer, J., Hannongbua, S. & Pungpo, P., 22 Apr 2019, In : Journal of Chemical Information and Modeling. 59, 4, p. 1422-1433 12 p.

    Research output: Contribution to journalArticle

  5. Published

    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. & Rungrotmongkol, T., 4 Apr 2019, In : Journal of Physical Chemistry B. 123, 13, p. 2889-2903 15 p.

    Research output: Contribution to journalArticle

  6. Published

    A Photoresponsive Stiff-Stilbene Ligand Fuels the Reversible Unfolding of G-Quadruplex DNA

    O'Hagan, M., Haldar, S., Duchi, M., Oliver, T. A. A., Mulholland, A., Morales, J. C. & Galan, C., 22 Mar 2019, In : Angewandte Chemie - International Edition. 58, 13, p. 4334-4338 5 p.

    Research output: Contribution to journalArticle

  7. Published

    Projector-based embedding eliminates density functional dependence for QM/MM calculations of reactions in enzymes and solution

    Ranaghan, K. E., Shchepnovska, D., Bennie, S. J., Lawan, N., Macrae, S., Zurek, J., Manby, F. R. & Mulholland, A. J., 22 Feb 2019, In : Journal of Chemical Information and Modeling.

    Research output: Contribution to journalArticle

  8. Accepted/In press

    Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

    O'Connor, M., Bennie, S. J., Deeks, H. M., Jamieson-Binnie, A., Jones, A. J., Shannon, R. J., Walters, R., Mitchell, T. J., Mulholland, A. J. & Glowacki, D. R., 5 Feb 2019, (Accepted/In press) In : Journal of Chemical Physics.

    Research output: Contribution to journalArticle

  9. 2018
  10. E-pub ahead of print

    Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg‐White Lysozyme

    Limb, M. A. L., Suardiaz Del Rio, R., Grant, I. M. & Mulholland, A., 13 Dec 2018, In : Chemistry - A European Journal. 6 p.

    Research output: Contribution to journalArticle

  11. Published

    Maintaining and breaking symmetry in homomeric coiled-coil assemblies

    Rhys, G., Wood, C. W., Lang, E. J. M., Mulholland, A., Brady, R. L., Thomson, A. & Woolfson, D., 1 Dec 2018, In : Nature Communications. 9, 1, 12 p., 4132.

    Research output: Contribution to journalArticle

  12. Published

    Loop Motion in Triosephosphate Isomerase is not a Simple Open and Shut Case

    Liao, Q., Kulkarni, Y., Sengupta, U., Petrovic, D., Mulholland, A., Van der Kamp, M., Strodel, B. & Kamerlin, S. C. L., 21 Nov 2018, In : Journal of the American Chemical Society. 140, 46, p. 15889-15903 15 p.

    Research output: Contribution to journalArticle

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