Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin

Journal Article · Thu Oct 18 00:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100384a017· OSTI ID:6271697

Grossjean, M F ^[1]; Tavan, P ^[2]; Schulten, K ^[3]

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1. Weizmann Institute of Science, Rehovot (Israel)
2. Technische Universitaet Muenchen, Garching (West Germany)
3. Univ. of Illinois, Urbana (USA)

Vibrational spectra of the retinal chromophore in bacteriorhodopsin (BR) are interpreted by a quantum chemical vibrational analysis. The chromophore is represented by a semiempirical MNDO Hamiltonian (modified neglect of diatomic overlap) that describes all valence electrons using Hartree-Fock wave functions. The main sources of errors in a description based on the MNDO force field are identified. The authors show that the errors are mainly due to the neglect of the effects of electron correlation. A proper understanding of vibrational spectra of the BR chromophore can be obtained only if effects of electron correlation are taken into account.

• OSTI ID: 6271697
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:21; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

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59 BASIC BIOLOGICAL SCIENCES
BODY
BODY AREAS
CAROTENOIDS
CORRELATIONS
ELECTRON CORRELATION
ENERGY LEVELS
EXCITED STATES
EYES
FACE
HARTREE-FOCK METHOD
HEAD
HYDROCARBONS
MECHANICS
ORGANIC COMPOUNDS
ORGANS
PHOTOSYNTHETIC BACTERIA
PIGMENTS
PROTEINS
QUANTUM MECHANICS
RETINA
RHODOPSIN
SENSE ORGANS
TERPENES
VIBRATIONAL STATES