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


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  1. 2018
  2. Published

    Sampling molecular conformations and dynamics in a multi-user virtual reality framework

    Connor, M. O., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J. & Glowacki, D. R., 9 Jan 2018, In : arXiv.

    Research output: Contribution to journalArticle

  3. 2017
  4. Published

    Mechanistic Insights into the Reaction of Chlorination of Tryptophan Catalyzed by Tryptophan 7-Halogenase

    Karabencheva-Christova, T. G., Torras, J., Mulholland, A. J., Lodola, A. & Christov, C. Z., 12 Dec 2017, In : Scientific Reports. 7, 15 p., 17395.

    Research output: Contribution to journalArticle

  5. Published

    Quantum mechanics/molecular mechanics simulations identify the ring-opening mechanism of creatininase

    Jitonnom, J., Mujika, J. I., van der Kamp, M. W. & Mulholland, A. J., 15 Nov 2017, In : Biochemistry. 56, 48, p. 6377-6388 12 p.

    Research output: Contribution to journalArticle

  6. Published

    Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations

    Ge, Y., van der Kamp, M., Malaisree, M., Liu, D., Liu, Y. & Mulholland, A. J., 1 Nov 2017, In : Journal of Computer-Aided Molecular Design. 31, 11, p. 995-1007 13 p.

    Research output: Contribution to journalArticle

  7. Published

    Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase

    Ranaghan, K., Mulholland, A., Harvey, J., Manby, F., Scrutton, N., Senthilkumar, K., Morris, W., Johannissen, L. & Masgrau, L., 20 Sep 2017, In : Journal of Physical Chemistry B. 121, 42, p. 9785–9798

    Research output: Contribution to journalArticle

  8. Published

    Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme

    Watkins, D. W., Jenkins, J. M. X., Grayson, K. J., Wood, N., Steventon, J. W., Le Vay, K., Goodwin, M. I., Mullen, A. S., Bailey, H. J., Crump, M. P., MacMillan, F., Mulholland, A. J., Cameron, G., Sessions, R. B., Mann, S. & Anderson, J. L. R., 25 Aug 2017, In : Nature Communications. 8, 9 p., 358.

    Research output: Contribution to journalArticle

  9. Published

    Structural basis of catalysis in the bacterial monoterpene synthases linalool synthase and 1,8-cineole synthase

    Karuppiah, V., Ranaghan, K., Leferink, N. G. H., Johannissen, LO., Shanmugam, M., Cheallaigh, A. N., Bennett, N. J., Kearsey, L. J., Takano, E., Gardiner, J. M., Van der Kamp, M., Hay, S., Mulholland, A., Leys, D. & Scrutton, NS., 9 Aug 2017, In : ACS Catalysis. 7, 9, p. 6268-6282 15 p.

    Research output: Contribution to journalArticle

  10. Published

    Rapid estimation of catalytic efficiency by cumulative atomic multipole moments: application to ketosteroid isomerase mutants

    Beker, W. L., Van der Kamp, M. W., Mulholland, A. J. & Sokalski, W. A., 14 Feb 2017, In : Journal of Chemical Theory and Computation. 13, 2, p. 945-955 11 p.

    Research output: Contribution to journalArticle

  11. Published

    Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from the Crystal Structure of the Catalytic Domain of MCR-1

    Hinchliffe, P., Yang, Q., Portal, E., Young, T., Li, H., Tooke, C., Mendes de Carvalho, M., Paterson, N., Brem, J., Ritivirool, P., Tansawai, U., Lei, L., Li, M., Shen, Z., Wang, Y., Schofield, C., Mulholland, A., Shen, J., Walsh, T., Fey, N. & Spencer, J., 6 Jan 2017, In : Scientific Reports. 7, 10 p., 39392 .

    Research output: Contribution to journalArticle

  12. 2016
  13. Published

    Non-adiabatic reactions: general discussion

    Althorpe, S. C., Ananth, N., Angulo, G., Astumian, R. D., Beniwal, V., Blumberger, J., Bolhuis, P. G., Ensing, B., Glowacki, D. R., Habershon, S., Hammes-Schiffer, S., Hele, T. J. H., Makri, N., Manolopoulos, D. E., McKemmish, L. K., Miller, T. F., Miller, W. H., Mulholland, A. J., Nekipelova, T., Pollak, E., Richardson, J. O., Richter, M., Roy Chowdhury, P., Shalashilin, D. & Szabla, R., 22 Dec 2016, In : Faraday Discussions. 195, p. 311-344 34 p.

    Research output: Contribution to journalComment/debate

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