title: Effect of adiabaticity on electron dynamics in zinc myoglobin.
abstract: Electron-vibration coupling in zinc substituted myoglobin has been calculated using a quantum mechanical/molecular mechanical method. The methodology has been tested by a direct comparison of the calculated optical observables, the steady-state optical spectra and three-pulse-photon-echo-peak-shift (3PEPS) function, to those experimentally measured showing a qualitative agreement. A range of experiments and calculations were performed to explain the discrepancies, which lead to the conclusion that the discrepancy originates from adiabatic coupling of the two nearly degenerate electronic transitions.
authors.affiliation: Biological and Biophysical Chemistry Group and Molecular Dynamics Group, Department of Chemistry, Imperial College London, London, U.K.
authors.forename: Byung Moon
authors.initials: BM
authors.lastname: Cho
authors.forename: Ross C
authors.initials: RC
authors.lastname: Walker
authors.forename: Halima
authors.initials: H
authors.lastname: Amer
authors.forename: Ian
authors.initials: I
authors.lastname: Mercer
authors.forename: David R
authors.initials: DR
authors.lastname: Klug
authors.forename: Ian R
authors.initials: IR
authors.lastname: Gould
mesh_terms: D000818:Animals; D004583:Electrons; D006736:Horses; D015394:Molecular Structure; D009211:Myoglobin / Q000737:chemistry*; D055672:Static Electricity; D015032:Zinc / Q000737:chemistry*
chemical_list: D009211:Myoglobin; D015032:Zinc