Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore
Journal of the American Chemical Society2003Vol. 125(42), pp. 12710–12711
Citations Over TimeTop 10% of 2003 papers
Chaehyuk Ko, Benjamin G. Levine, Alessandro Toniolo, Leslie Manohar, Seth Olsen, Hans‐Joachim Werner, Todd J. Martı́nez
Abstract
The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield.
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