Naslov
Model systems for dynamics of pi-conjugated biomolecules in excited states

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

Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, pregledni

Knjiga
Handbook of Computational Chemistry

Urednik/ci
Leszczynski, Jerzy

Izdavač
Springer

Grad
Berlin : Heidelberg

Godina
2012

Raspon stranica
1175-1213

ISBN
978-94-007-0711-5

Ključne riječi
surface hopping dynamics, excited states, pi-conjugated molecules, nucleobases, formamide

Sažetak
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

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA