First-principles simulation of photoreactions in biological systems

verfasst von

Shaila C. Rossle, Irmgard Frank

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.

Externe Organisation(en)

Ludwig-Maximilians-Universität München (LMU)

Typ

Artikel

Journal

Frontiers in Bioscience

Band

14

Seiten

4862-4877

Anzahl der Seiten

16

ISSN

2768-6701

Publikationsdatum

01.06.2009

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Biochemie, Genetik und Molekularbiologie (insg.), Immunologie und Mikrobiologie (insg.)

Elektronische Version(en)

https://doi.org/10.2741/3574 (Zugang: Geschlossen)