First-principles simulation of photoreactions in biological systems
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...
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| Veröffentlicht in: | Frontiers in bioscience 2009-06, Vol.14 (13), p.4862-4877 |
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| container_title | Frontiers in bioscience |
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| creator | Rossle, Shaila C Frank, Irmgard |
| description | 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. |
| doi_str_mv | 10.2741/3574 |
| format | Article |
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| ispartof | Frontiers in bioscience, 2009-06, Vol.14 (13), p.4862-4877 |
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| source | MEDLINE; Alma/SFX Local Collection |
| subjects | Bacterial Proteins - chemistry Bacterial Proteins - metabolism Bacterial Proteins - radiation effects Bacteriorhodopsins - chemistry Bacteriorhodopsins - metabolism Bacteriorhodopsins - radiation effects Green Fluorescent Proteins - chemistry Green Fluorescent Proteins - metabolism Green Fluorescent Proteins - radiation effects Models, Biological Models, Molecular Photochemical Processes Photoreceptors, Microbial - chemistry Photoreceptors, Microbial - metabolism Photoreceptors, Microbial - radiation effects Phototrophic Processes Quantum Theory Rhodopsin - chemistry Rhodopsin - metabolism Rhodopsin - radiation effects Thermodynamics |
| title | First-principles simulation of photoreactions in biological systems |
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