Literature DB >> 16648170

Ground and excited states of retinal schiff base chromophores by multiconfigurational perturbation theory.

Sivakumar Sekharan1, Oliver Weingart, Volker Buss.   

Abstract

We have studied the wavelength dependence of retinal Schiff base absorbencies on the protonation state of the chromophore at the multiconfigurational level of theory using second order perturbation theory (CASPT2) within an atomic natural orbital basis set on MP2 optimized geometries. Quantitative agreement between calculated and experimental absorption maxima was obtained for protonated and deprotonated Schiff bases of all-trans- and 11-cis-retinal and intermediate states covering a wavelength range from 610 to 353 nm. These data will be useful as reference points for the calibration of more approximate schemes.

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Year:  2006        PMID： 16648170      PMCID： PMC1479055          DOI： 10.1529/biophysj.106.087122

Source DB:  PubMed          Journal:  Biophys J        ISSN： 0006-3495            Impact factor:   4.033


  14 in total

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5.  Quantum mechanical studies on the crystallographic model of bathorhodopsin.

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8.  Visual pigments. IV. Experimental and theoretical investigations of the absorption spectra of retinal Schiff bases and retinals.

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9.  Anion-induced wavelength regulation of absorption maxima of Schiff bases of retinal.

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  9 in total

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4.  Multistate Multiconfiguration Quantum Chemical Computation of the Two-Photon Absorption Spectra of Bovine Rhodopsin.

Authors:  Samira Gholami; Laura Pedraza-González; Xuchun Yang; Alexander A Granovsky; Ilya N Ioffe; Massimo Olivucci
Journal:  J Phys Chem Lett       Date:  2019-10-03       Impact factor: 6.475

5.  The molecular structure of a curl-shaped retinal isomer.

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9.  Protein Field Effect on the Dark State of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics.

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  9 in total

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