title: First-principles simulation of photoreactions in biological systems.
abstract: First-principles simulations start to be applicable to the photochemistry and photophysics in biological systems. In this review the prerequisites for investigating such excited state phenomena in large systems are outlined. Generally, a quantum mechanical description of the electronic structure is combined with molecular dynamics simulations, which allows to describe the motion of the atoms in the field produced by the quantum-mechanical potential. Like this, bonds can be formed and broken, that is, chemical reactions can be simulated. The review focuses on applications of first-principles molecular dynamics to photoactive proteins.
authors.affiliation: Department of Chemistry and Biochemistry, Center for Nanoscience and Nanosystems Initiative Munich, Ludwig-Maximilians-University Munich, Butenandtstr. 11, 81377 Munich.
authors.forename: Shaila C
authors.initials: SC
authors.lastname: Rossle
authors.forename: Irmgard
authors.initials: I
authors.lastname: Frank
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry / Q000378:metabolism / Q000528:radiation effects; D001436:Bacteriorhodopsins / Q000737:chemistry / Q000378:metabolism / Q000528:radiation effects; D049452:Green Fluorescent Proteins / Q000737:chemistry / Q000378:metabolism / Q000528:radiation effects; D008954:Models, Biological; D008958:Models, Molecular; D055668:Photochemical Processes; D020283:Photoreceptors, Microbial / Q000737:chemistry / Q000378:metabolism / Q000528:radiation effects; D052817:Phototrophic Processes; D011789:Quantum Theory; D012243:Rhodopsin / Q000737:chemistry / Q000378:metabolism / Q000528:radiation effects; D013816:Thermodynamics
chemical_list: D001426:Bacterial Proteins; D020283:Photoreceptors, Microbial; C050162:photoactive yellow protein, Bacteria; D049452:Green Fluorescent Proteins; D001436:Bacteriorhodopsins; D012243:Rhodopsin