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

Barbatti, M., Ruckenbauer, M., Szymczak, J. J., Sellner, B., Vazdar, M., Antol, I., et al. (2012). Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States. In J. Leszczynski (Ed.), Handbook of Computational Chemistry (pp. 1175-1213). Dordrecht: Springer Science+Business Media B.V.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0014-A3AA-2 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0014-A3AB-F
Genre: Book Chapter

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 Creators:
Barbatti, Mario1, 2, Author           
Ruckenbauer, Matthias2, 3, Author
Szymczak, Jaroslaw J.2, Author
Sellner, Bernhard2, Author
Vazdar, Mario4, Author
Antol, Ivana4, Author
Eckert-Maksić, Mirjana4, Author
Lischka, Hans2, 5, Author
Affiliations:
1Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445594              
2Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria, ou_persistent22              
3Research Lab Computational Technologies and Applications, University of Vienna, Vienna, Austria, ou_persistent22              
4Laboratory for Physical-Organic Chemistry – Division of Organic Chemistry and Biochemistry, Rudjer Bošković Institute, Zagreb, Croatia, ou_persistent22              
5Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA, ou_persistent22              

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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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Language(s): eng - English
 Dates: 2012
 Publication Status: Issued
 Pages: 39
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/978-94-007-0711-5_33
 Degree: -

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Title: Handbook of Computational Chemistry
Source Genre: Book
 Creator(s):
Leszczynski, Jerzy1, Editor
Affiliations:
1 Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA, ou_persistent22            
Publ. Info: Dordrecht : Springer Science+Business Media B.V.
Pages: 39 Volume / Issue: 3 Sequence Number: - Start / End Page: 1175 - 1213 Identifier: ISBN: 978-94-007-0710-8