Details
| Original language | English |
|---|---|
| Pages (from-to) | 12177-12183 |
| Number of pages | 7 |
| Journal | Journal of the American Chemical Society |
| Volume | 121 |
| Issue number | 51 |
| Early online date | 11 Dec 1999 |
| Publication status | Published - 29 Dec 1999 |
| Externally published | Yes |
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 subject areas
- Chemical Engineering(all)
- Catalysis
- Chemistry(all)
- General Chemistry
- Biochemistry, Genetics and Molecular Biology(all)
- Biochemistry
- Chemical Engineering(all)
- Colloid and Surface Chemistry
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In: Journal of the American Chemical Society, Vol. 121, No. 51, 29.12.1999, p. 12177-12183.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - An excited state density functional theory study of the rhodopsin chromophore
AU - Molteni, C.
AU - Frank, Irmgard
AU - Parrinello, M.
PY - 1999/12/29
Y1 - 1999/12/29
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0033616112&partnerID=8YFLogxK
U2 - 10.1021/ja983708a
DO - 10.1021/ja983708a
M3 - Article
AN - SCOPUS:0033616112
VL - 121
SP - 12177
EP - 12183
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 51
ER -