Details
| Original language | English |
|---|---|
| Pages (from-to) | 311-317 |
| Number of pages | 7 |
| Journal | Computational Materials Science |
| Volume | 20 |
| Issue number | 3-4 |
| Early online date | 19 Feb 2001 |
| Publication status | Published - Mar 2001 |
| Externally published | Yes |
Abstract
Photoactive proteins are an important class of biomolecules that, apart from their biological relevance, offer potential technological applications in the field of molecular electronics. In the first hundreds of femtoseconds of their photocycle, light absorption produces conformational changes that trigger a cascade of chemical reactions culminating in a specific biological signal. The extremely short time of the initial photoreaction makes an accurate experimental characterisation of these processes very difficult. Computer simulations could therefore complement the experimental information and help provide a microscopic picture of the initial events of protein photocycles. We present here some attempts to use a density functional theory based method to investigate photochemical reactions in proteins. Results for the photoisomerisation of the rhodopsin chromophore are discussed.
ASJC Scopus subject areas
- Computer Science(all)
- General Computer Science
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
- Engineering(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- General Physics and Astronomy
- Mathematics(all)
- Computational Mathematics
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In: Computational Materials Science, Vol. 20, No. 3-4, 03.2001, p. 311-317.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Modelling photoreactions in proteins by density functional theory
AU - Molteni, C.
AU - Frank, Irmgard
AU - Parrinello, M.
PY - 2001/3
Y1 - 2001/3
N2 - Photoactive proteins are an important class of biomolecules that, apart from their biological relevance, offer potential technological applications in the field of molecular electronics. In the first hundreds of femtoseconds of their photocycle, light absorption produces conformational changes that trigger a cascade of chemical reactions culminating in a specific biological signal. The extremely short time of the initial photoreaction makes an accurate experimental characterisation of these processes very difficult. Computer simulations could therefore complement the experimental information and help provide a microscopic picture of the initial events of protein photocycles. We present here some attempts to use a density functional theory based method to investigate photochemical reactions in proteins. Results for the photoisomerisation of the rhodopsin chromophore are discussed.
AB - Photoactive proteins are an important class of biomolecules that, apart from their biological relevance, offer potential technological applications in the field of molecular electronics. In the first hundreds of femtoseconds of their photocycle, light absorption produces conformational changes that trigger a cascade of chemical reactions culminating in a specific biological signal. The extremely short time of the initial photoreaction makes an accurate experimental characterisation of these processes very difficult. Computer simulations could therefore complement the experimental information and help provide a microscopic picture of the initial events of protein photocycles. We present here some attempts to use a density functional theory based method to investigate photochemical reactions in proteins. Results for the photoisomerisation of the rhodopsin chromophore are discussed.
UR - http://www.scopus.com/inward/record.url?scp=0034925224&partnerID=8YFLogxK
U2 - 10.1016/S0927-0256(00)00188-9
DO - 10.1016/S0927-0256(00)00188-9
M3 - Article
AN - SCOPUS:0034925224
VL - 20
SP - 311
EP - 317
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
IS - 3-4
ER -