This work presents a QM/MM investigation of the spectral properties of the 11‐cis‐retinal and the GFP chromophore in polar solvents and protein. The results of the computations are in surprising agreement with the experimental values indicating the accuracy of our computational approach. In addition it has been demonstrated the key role of the solvent to create a “virtual conter‐ion”. This effect is due to the reorientation (i.e. polarization) of the polar solvent close to the chromophore: the polarized permanent dipoles of the solvent act similarly to the counter ion, stabilizing the ground state respect to the charge transfer excited state.
Altoè, P., Stenta, M., Garavelli, M. (2007). Rhodopsin and GFP Chromophores: QM/MM Absorption Spectra in Solvent and Protein. New York : American Institute Of Physics [10.1063/1.2836178].
Rhodopsin and GFP Chromophores: QM/MM Absorption Spectra in Solvent and Protein
STENTA, MARCO;GARAVELLI, MARCO
2007
Abstract
This work presents a QM/MM investigation of the spectral properties of the 11‐cis‐retinal and the GFP chromophore in polar solvents and protein. The results of the computations are in surprising agreement with the experimental values indicating the accuracy of our computational approach. In addition it has been demonstrated the key role of the solvent to create a “virtual conter‐ion”. This effect is due to the reorientation (i.e. polarization) of the polar solvent close to the chromophore: the polarized permanent dipoles of the solvent act similarly to the counter ion, stabilizing the ground state respect to the charge transfer excited state.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
