Model systems for dynamics of π-conjugated biomolecules in excited states

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

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

1 Scopus citations


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.

Original languageEnglish
Title of host publicationHandbook of Computational Chemistry
PublisherSpringer International Publishing
Number of pages43
ISBN (Electronic)9783319272825
ISBN (Print)9783319272818
StatePublished - Jan 1 2017


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