Effect of Adiabaticity on Electron Dynamics in Zinc Myoglobin

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...

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Bibliographic Details
Published inThe journal of physical chemistry. B Vol. 109; no. 12; pp. 5954 - 5961
Main Authors Cho, Byung Moon, Walker, Ross C, Amer, Halima, Mercer, Ian, Klug, David R, Gould, Ian R
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 31.03.2005
Subjects
Animals
Electrons
Horses
Molecular Structure
Myoglobin - chemistry
Static Electricity
Zinc - chemistry
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Summary: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.
Bibliography:ark:/67375/TPS-KFZ979KM-K
istex:AA65885C562F3911DA0BE91F7B288215AE7E7AB9
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1520-6106
1520-5207
DOI:10.1021/jp0470748