Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin

Michael F. Grossjean, Paul Tavan, Klaus J Schulten

Research output: Contribution to journalArticlepeer-review

Abstract

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. We 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.

Original languageEnglish (US)
Pages (from-to)8059-8069
Number of pages11
JournalJournal of physical chemistry
Volume94
Issue number21
DOIs
StatePublished - 1990

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin'. Together they form a unique fingerprint.

Cite this