Modelling photoreactions in proteins by density functional theory

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...

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Bibliographic Details
Published inComputational materials science Vol. 20; no. 3; pp. 311 - 317
Main Authors Molteni, C., Frank, I., Parrinello, M.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 01.03.2001
Elsevier Science
Subjects
Biological and medical sciences
Fundamental and applied biological sciences. Psychology
Molecular biophysics
Photochemistry. Photosynthesis. Bioluminescence
Radiation-biomolecule interaction
Rhodopsin
Density functional
Photoisomerization
Theory
Photochemical reaction
Modeling
Protein
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Summary: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.
ISSN:0927-0256
1879-0801
DOI:10.1016/S0927-0256(00)00188-9