Biological Systems

Our research in the area of biological chemistry is currently focused in two main areas:

  • Protein spectroscopy: We are studying the calculation different types of spectroscopy, such as UV and circular dichroism, for proteins. This often involves combining molecular dynamics simulations with quantum chemical calculations to achieve good agreement with experimental data.

  • Electron transfer processes: Electron transfer (ET) is amongst the most important chemical processes, and the efficient and controlled movement of electrons is critical for the existence of living organisms. We are interested in modelling the rates of electron transfer in large biological molecules such as myoglobin. We have also studied the role of photoinduced electron transfer processes in the function of metal ion sensors.

    K sensor
    A reductive photoinduced electron transfer process from chelator to chromophore prevents the emission. This process no longer occurs when the chelator is bound to K+.

    Relevant Papers:

    Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin
    C.J. Seuss, J.D. Hirst and N.A. Besley
    J. Comp. Chem., 38, 1495-1502 (2017)

    A QM/MM study of the nature of the entatic state in plastocyanin
    C.A. Hurd, N.A. Besley and D. Robinson
    J. Comp. Chem., 38, 1431-1437 (2016)

    Photochemical dihydrogen production using an analogue of the active site of [NiFe] hydrogenase.
    P. A. Summers, J. Dawson, F. Ghiotto, M.W.D. Hanson-Heine, K.Q. Vuong, S. Davies, X.-Z. Sun, N.A. Besley, J. McMaster, M.W. George and M. Schroder
    Inorg. Chem., 53, 4430 (2014).

    A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor.
    E.A. Briggs and N.A. Besley
    J. Phys. Chem. A, 119, 2902 (2013).

    Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins.
    H. Do, R.J. Deeth and N.A. Besley
    J. Phys. Chem. B, 117, 8105 (2013).

    Theoretical simulation of the spectroscopy and dynamics of a red copper protein.
    N.A. Besley and D. Robinson
    Faraday Discussions, 148, 55 (2011).

    Modelling the spectroscopy and dynamics of plastocyanin.
    D. Robinson and N.A. Besley
    Phys. Chem. Chem. Phys., 12, 9667 (2010).