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

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Handbook of Computational Chemistry

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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Acknowledgments

The authors gratefully acknowledge computer time at the Vienna Scientific Cluster (project nos. 70019 and 70151). This work was supported by the Austrian Science Fund within the framework of the Special Research Program F41 Vienna Computational Materials Laboratory (ViCoM). The work in Zagreb (M.E.-M., I.A., and M.V.) is supported by the Ministry of Science, Education and Sport of Croatia through the project. No. 098-0982933-2920. The support by the COST D37 action, WG0001-06 and the WTZ treaty between Austria and Croatia (Project No. HR17/2008) is also acknowledged. This work was also performed as part of research supported by the National Science Foundation Partnership in International Research and Education (PIRE) Grant No. OISE-0730114; support was also provided by the Robert A. Welch Foundation under Grant No. D-0005.

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Authors and Affiliations

  1. Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A1090, Vienna, Austria

    Mario Barbatti

  2. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470, Mülheim an der Ruhr, Germany

    Matthias Ruckenbauer

  3. Research Lab Computational Technologies and Applications, University of Vienna, Lenaugasse 2/8, A-1080, Vienna, Austria

    Jaroslaw J Szymczak

  4. Laboratory for Physical-Organic Chemistry – Division of Organic Chemistry and Biochemistry, Rudjer Bošković Institute, 10002, Zagreb, Croatia

    Bernhard Sellner

  5. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA

    Mario Vazdar

  6. Laboratory for Physical-Organic Chemistry – Division of Organic Chemistry and Biochemistry, Rudjer Bošković Institute, 10002, Zagreb, Croatia

    Ivana Antol

  7. Laboratory for Physical-Organic Chemistry – Division of Organic Chemistry and Biochemistry, Rudjer Bošković Institute, 10002, Zagreb, Croatia

    Mirjana Eckert-Maksić

  8. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA

    Hans Lischka

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  1. Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS, 39217, USA

    Jerzy Leszczynski

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Barbatti, M. et al. (2012). Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States. In: Leszczynski, J. (eds) Handbook of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0711-5_33

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