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

Professor

1 - 10 out of 178Page size: 10
  1. 2019
  2. Published

    In silico study directed towards identification of the key structural features of GyrB inhibitors targeting MTB DNA gyrase: HQSAR, CoMSIA and molecular dynamics simulations

    Kamsri, P., Punkvang, A., Hannongbua, S., Suttisintong, K., Kittakoop, P., Spencer, J., Mulholland, A. J. & Pungpo, P., 2 Nov 2019, In : SAR and QSAR in Environmental Research. 30, 11, p. 775-800 27 p.

    Research output: Contribution to journalArticle

  3. E-pub ahead of print

    Limitations of ligand-only approaches for predicting the reactivity of covalent inhibitors

    Voice, A., Tresadern, G., van Vlijmen, H. & Mulholland, A. J., 24 Sep 2019, In : Journal of Chemical Information and Modeling. 8 p.

    Research output: Contribution to journalArticle

  4. Published

    Molecular dynamics simulation framework to probe the binding hypothesis of CYP3A4 inhibitors

    Kiani, Y. S., Ranaghan, K. E., Jabeen, I. & Mulholland, A. J., 10 Sep 2019, In : International Journal of Molecular Sciences. 20, 18, 23 p., 4468.

    Research output: Contribution to journalArticle

  5. 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

  6. 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

  7. 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. 59, 8, p. 3365-3369 5 p.

    Research output: Contribution to journalArticle

  8. Published
  9. Published
  10. 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

  11. 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

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