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2017 | OriginalPaper | Buchkapitel

39. Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States

verfasst von : Mario Barbatti, Matthias Ruckenbauer, Jaroslaw J. Szymczak, Bernhard Sellner, Mario Vazdar, Ivana Antol, Mirjana Eckert-Maksić, Hans Lischka

Erschienen in: Handbook of Computational Chemistry

Verlag: Springer International Publishing

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Abstract

Mixed-quantum classical dynamics simulations have recently become an important tool for investigations of time-dependent properties of electronically excited molecules, including non-adiabatic effects occurring during internal conversion processes. The high computational costs involved in such simulations have often led to simulation of model compounds instead of the full biochemical system. This chapter reviews recent dynamics results obtained for models of three classes of biologically relevant systems: protonated Schiff base chains as models for the chromophore of rhodopsin proteins; nucleobases and heteroaromatic rings as models for UV-excited nucleic acids; and formamide as a model for photoexcited peptide bonds.

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Vorheriges Kapitel Molecular Dynamics and Advanced Sampling Simulations of Nucleic Acids

Nächstes Kapitel Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment

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Titel: Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States
verfasst von: Mario Barbatti
Matthias Ruckenbauer
Jaroslaw J. Szymczak
Bernhard Sellner
Mario Vazdar
Ivana Antol
Mirjana Eckert-Maksić
Hans Lischka
Verlag: Springer International Publishing
Buch: Handbook of Computational Chemistry
Print ISBN: 978-3-319-27281-8

Electronic ISBN: 978-3-319-27282-5

Copyright-Jahr: 2017
DOI: https://doi.org/10.1007/978-3-319-27282-5_33

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