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Ab initio excited-state dynamics of the photoactive yellow protein chromophore
Chaehyuk Ko1, Benjamin Levine, A Toniolo
1Department of Chemistry and The Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
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.

