Electron density deformations provide new insights into the spectral shift of 
rhodopsins

Hernández-Rodríguez, Erix Wiliam; Montero-Alejo, Ana Lilian; López, Rafael; Sánchez-García, Elsa; Montero-Cabrera, Luis Alberto; García de la Vega, José

doi:10.1002/jcc.23414

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Electron density deformations provide new insights into the spectral shift of rhodopsins

MPS-Authors

/persons/resource/persons101503

Sánchez-García, Elsa
Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

jcc23414-sup-0001-suppinfo.pdf
(Supplementary material), 4MB

Citation

Hernández-Rodríguez, E. W., Montero-Alejo, A. L., López, R., Sánchez-García, E., Montero-Cabrera, L. A., & García de la Vega, J. (2013). Electron density deformations provide new insights into the spectral shift of rhodopsins. Journal of Computational Chemistry, 34(28), 2460-2471. doi:10.1002/jcc.23414.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-A2C9-4

Abstract

Spectral shifts of rhodopsin, which are related to variations of the electron distribution in 11-cis-retinal, are investigated here using the method of deformed atoms in molecules. We found that systems carrying the M207R and S186W mutations display large perturbations of the π-conjugated system with respect to wild-type rhodopsins. These changes agree with the predicted behavior of the bond length alternation (BLA) and the blue shifts of vertical excitation energies of these systems. The effect of the planarity of the central and Schiff-base regions of retinal chain on the electronic structure of the chromophore is also investigated. By establishing nonlinear polynomial relations between BLA, chain distortions, and vertical excitation energies, we are also able to provide a semiquantitative approach for the understanding of the mechanisms regulating spectral shifts in rhodopsin and its mutants.