NDLI: Color tuning in short wavelength-sensitive human and mouse visual pigments: ab initio quantum mechanics/molecular mechanics studies.

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Color tuning in short wavelength-sensitive human and mouse visual pigments: ab initio quantum mechanics/molecular mechanics studies.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Altun, Ahmet Morokuma, Keiji Yokoyama, Shozo
Description	Author Affiliation: Altun A ( Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA. aaltun@emory.edu)
Abstract	We have investigated the protonation state and photoabsorption spectrum of Schiff-base (SB) nitrogen bound 11-cis-retinal in human blue and mouse UV cone visual pigments as well as in bovine rhodopsin by hybrid quantum mechanical/molecular mechanical (QM/MM) calculations. We have employed both multireference (MRCISD+Q, MR-SORCI+Q, and MR-DDCI2+Q) and single reference (TD-B3LYP and RI-CC2) QM methods. The calculated ground-state and vertical excitation energies show that UV-sensitive pigments have deprotonated SB nitrogen, while violet-sensitive pigments have protonated SB nitrogen, in agreement with some indirect experimental evidence. A significant blue shift of the absorption maxima of violet-sensitive pigments relative to rhodopsins arises from the increase in bond length alternation of the polyene chain of 11-cis-retinal induced by polarizing fields of these pigments. The main counterion is Glu113 in both violet-sensitive vertebrate pigments and bovine rhodopsin. Neither Glu113 nor the remaining pigment has a significant influence on the first excitation energy of 11-cis-retinal in the UV-sensitive pigments that have deprotonated SB nitrogen. There is no charge transfer between the SB and beta-ionone terminals of 11-cis-retinal in the ground and first excited states.
ISSN	10895639
e-ISSN	15205215
Journal	The Journal of Physical Chemistry A
Issue Number	43
Volume Number	113
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2009-10-29
Publisher Place	United States
Access Restriction	Open
Subject Keyword	Quantum Theory Retinal Pigments Chemistry Metabolism Animals Electrons Mice Models, Molecular Molecular Conformation Nitrogen Protons Retinaldehyde Schiff Bases Thermodynamics Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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