Details
| Original language | English |
|---|---|
| Pages (from-to) | 4862-4877 |
| Number of pages | 16 |
| Journal | Frontiers in Bioscience |
| Volume | 14 |
| Issue number | 13 |
| Publication status | Published - 1 Jun 2009 |
| Externally published | Yes |
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.
Keywords
- CPMD, Density functional calculations, Fluorescent proteins, Photoactive proteins, QM/MM, Reaction mechanisms, Review
ASJC Scopus subject areas
- Biochemistry, Genetics and Molecular Biology(all)
- General Biochemistry,Genetics and Molecular Biology
- Immunology and Microbiology(all)
- General Immunology and Microbiology
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In: Frontiers in Bioscience, Vol. 14, No. 13, 01.06.2009, p. 4862-4877.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - First-principles simulation of photoreactions in biological systems
AU - Rossle, Shaila C.
AU - Frank, Irmgard
PY - 2009/6/1
Y1 - 2009/6/1
N2 - 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.
AB - 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.
KW - CPMD
KW - Density functional calculations
KW - Fluorescent proteins
KW - Photoactive proteins
KW - QM/MM
KW - Reaction mechanisms
KW - Review
UR - http://www.scopus.com/inward/record.url?scp=69149092575&partnerID=8YFLogxK
U2 - 10.2741/3574
DO - 10.2741/3574
M3 - Article
C2 - 19482592
AN - SCOPUS:69149092575
VL - 14
SP - 4862
EP - 4877
JO - Frontiers in Bioscience
JF - Frontiers in Bioscience
SN - 2768-6701
IS - 13
ER -