An excited state density functional theory study of the rhodopsin chromophore

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • C. Molteni
  • Irmgard Frank
  • M. Parrinello

Externe Organisationen

  • Max-Planck-Institut für Festkörperforschung
  • University of Cambridge
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)12177-12183
Seitenumfang7
FachzeitschriftJournal of the American Chemical Society
Jahrgang121
Ausgabenummer51
Frühes Online-Datum11 Dez. 1999
PublikationsstatusVeröffentlicht - 29 Dez. 1999
Extern publiziertJa

Abstract

Using a recently developed scheme for performing, within density functional theory, molecular dynamics and geometry optimization for fairly large systems in the first excited singlet state, we have studied the structure and energy changes that the rhodopsin chromophore undergoes during the photoisomerization from 11-cis to all-trans. We discuss the effects of relevant parts of the protein environment close to the chromophore on the isomerization barrier and on the chromophore structure.

ASJC Scopus Sachgebiete

Zitieren

An excited state density functional theory study of the rhodopsin chromophore. / Molteni, C.; Frank, Irmgard; Parrinello, M.
in: Journal of the American Chemical Society, Jahrgang 121, Nr. 51, 29.12.1999, S. 12177-12183.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Molteni C, Frank I, Parrinello M. An excited state density functional theory study of the rhodopsin chromophore. Journal of the American Chemical Society. 1999 Dez 29;121(51):12177-12183. Epub 1999 Dez 11. doi: 10.1021/ja983708a
Molteni, C. ; Frank, Irmgard ; Parrinello, M. / An excited state density functional theory study of the rhodopsin chromophore. in: Journal of the American Chemical Society. 1999 ; Jahrgang 121, Nr. 51. S. 12177-12183.
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