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.

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.
COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1
689
692
Altoè, P.; Stenta, Marco; Garavelli, Marco
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/59791
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