Jump to main content
Jump to site search

Volume 127, 2004
Previous Article Next Article

Conical intersection dynamics in solution: The chromophore of Green Fluorescent Protein

Author affiliations

Abstract

We use ab initio results to reparameterize a multi-reference semiempirical method to reproduce the ground and excited state potential energy surfaces (PESs) for the chromophore of Green Fluorescent Protein (GFP). The validity of the new parameter set is tested, and the new method is combined with a quantum mechanical/molecular mechanical (QM/MM) treatment so that it can be applied in the solution phase. Solvent effects on the energetics of the relevant conical intersections are explored. We then combine this representation of the ground and excited state PESs with the full multiple spawning (FMS) nonadiabatic wavepacket dynamics method to simulate the photodynamics of the neutral GFP chromophore in both gas and solution phases. In these calculations, the PESs and their nonadiabatic couplings are evaluated simultaneously with the nuclear dynamics, i.e. “on-the-fly”. The effect of solvation is seen to be quite dramatic, resulting in an order of magnitude decrease in the excited state lifetime. We observe a correlated torsion about a double bond and its adjacent single bond in both gas and solution phases. This is discussed in the context of previous proposals about minimal volume isomerization mechanisms in protein environments.

Back to tab navigation

Publication details

The article was received on 26 Jan 2004, accepted on 06 Feb 2004 and first published on 20 Apr 2004


Article type: Paper
DOI: 10.1039/B401167H
Citation: Faraday Discuss., 2004,127, 149-163
  •   Request permissions

    Conical intersection dynamics in solution: The chromophore of Green Fluorescent Protein

    A. Toniolo, S. Olsen, L. Manohar and T. J. Martínez, Faraday Discuss., 2004, 127, 149
    DOI: 10.1039/B401167H

Search articles by author

Spotlight

Advertisements