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

Professor

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  1. 2019
  2. Published

    Emergence of a Negative Activation Heat Capacity during Evolution of a Designed Enzyme

    Bunzel, A., Kries, H., Marchetti, L., Zeymer, C., Mittl, P. R. E., Mulholland, A. & Hilvert, D., 31 Jul 2019, In : Journal of the American Chemical Society. 141, 30, p. 11745-11748 4 p.

    Research output: Contribution to journalArticle

  3. E-pub ahead of print

    Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality

    Bennie, S., Deeks, H., Glowacki, D., O'Connor, M., Mulholland, A. & Ranaghan, K., 31 Jul 2019, In : Journal of Chemical Education.

    Research output: Contribution to journalArticle

  4. E-pub ahead of print

    An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases

    Hirvonen, V., Hammond, K., Chudyk, E., Limb, M., Spencer, J., Mulholland, A. & Van der Kamp, M., 30 Jul 2019, In : Journal of Chemical Information and Modeling. 5 p.

    Research output: Contribution to journalArticle

  5. Published
  6. Published
  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., 28 May 2019, In : Journal of Chemical Information and Modeling. 59, 5, p. 2063-2078 16 p.

    Research output: Contribution to journalArticle

  8. 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., 15 May 2019, In : Journal of Computer-Aided Molecular Design. 33, 5, p. 461-475 15 p.

    Research output: Contribution to journalArticle

  9. 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

  10. 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

  11. 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

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