TY - CHAP
T1 - Model systems for dynamics of π-conjugated biomolecules in excited states
AU - Barbatti, Mario
AU - Ruckenbauer, Matthias
AU - Szymczak, Jaroslaw J.
AU - Sellner, Bernhard
AU - Antol, Ivana
AU - Eckert-Maksić, Mirjana
AU - Lischka, Hans
AU - Vazdar, Mario
N1 - Publisher Copyright:
© Springer International Publishing Switzerland 2017.
PY - 2017/1/1
Y1 - 2017/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85045990346&partnerID=8YFLogxK
U2 - 10.1007/978-3-319-27282-5_33
DO - 10.1007/978-3-319-27282-5_33
M3 - Chapter
AN - SCOPUS:85045990346
SN - 9783319272818
SP - 1697
EP - 1739
BT - Handbook of Computational Chemistry
PB - Springer International Publishing
ER -