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LMU München
Fakultät für Physik

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(c) 2002 BMO

Photoswitchable model peptides and their conformational dynamics

(Protein dynamics in their native environment)

In a joint effort within the SFB533 (Light-induced Dynamics of Bio-Polymers) cyclic photoswitchable peptides containing azobenzene derivatives as an optical trigger and spectroscopic probe have been synthesized and structurally characterized (L. Moroder, C. Renner, MPI for Biochemistry, Martinsried), their dynamics has been monitored by ultrafast pump-probe spectroscopy (W. Zinth, J. Wachtveitl, BioMolekulare Optik, LMU) and has been simulated using classical molecular dynamics (MD) by us. For this purpose force fields (in part) had to be developed in order to enable a description of the observed isomerization and conformational relaxation dynamics. Quantitative agreement with the observed relaxation kinetics has been achieved enabling microscopic interpretations.

For the structural characterization of the peptide conformational dynamics suitable tools of statistical data analysis are currently being developed and applied.

Previous coworkers:	Paul Tavan Robert Denschlag Heiko Carstens
Publications:	"Relaxation time prediction for a light switchable peptide by molecular dynamics" Robert Denschlag, Wolfgang J. Schreier, Benjamin Rieff, Tobias E. Schrader, Florian O. Koller, Luis Moroder, Wolfgang Zinth, and Paul Tavan Phys. Chem. Chem. Phys.12, 6204-6218 (2010) Details "Simulated solute tempering" Robert Denschlag, Martin Lingenheil, Paul Tavan, Gerald Mathias J. Chem. Theory Comput. 5, 28474-2857 (2009) Details "Efficiency reduction and pseudo-convergence in replica exchange sampling of peptide folding-unfolding equilibria" Robert Denschlag, Martin Lingenheil, and Paul Tavan Chem. Phys. Lett. 458, 244-248 (2008) Details "The "Hot-Solvent/Cold-Solute" Problem Revisited" Martin Lingenheil, Robert Denschlag, Rudolf Reichold, and Paul Tavan J. Chem. Theory Comput. 4, 1293-1306 (2008) Details "Light triggered β-hairpin folding and unfolding" T. E. Schrader, W. J. Schreier, T. Cordes, F. O. Koller, G. Babitzki, R. Denschlag, C. Renner, S.-L. Dong, M. Löweneck, L. Moroder, P. Tavan, and W. Zinth Proc. Natl. Acad. Sci. USA 104 (2007) 15729-15734. Details "Infrared studies of small azobenzene peptides - unexpectedly slow reactions on the time range of minutes" Florian O. Koller, Rossana Reho, Tobias E. Schrader, Luis Moroder, Josef Wachtveitl, Wolfgang Zinth Journal of Physical Chemistry B, 111 (2007) 10481-10486 Details "Multiple loop conformations of peptides predicted by molecular dynamics simulations are compatible with NMR" Heiko Carstens, Christian Renner, Alexander G. Milbradt, Luis Moroder, and Paul Tavan Biochemistry 44, 4829-4840 (2005). Details "Molecular dynamics simulations of proteins and peptides: Problems, achievements, and perspectives" Paul Tavan, Heiko Carstens, and Gerald Mathias In: Protein Folding Handbook. Part I. J. Buchner and T. Kiefhaber (Eds.), Wiley-VCH, Weinheim (2005), 1170-1195. Details "Ultrafast conformational dynamics in cyclic azobenzene peptides of increased flexibility" J. Wachtveitl, S. Spörlein, H. Satzger, B. Fonrobert, C. Renner, R. Behrendt, D. Oesterhelt, L. Moroder, W. Zinth Biophys. J. 86 (2004) 2350-2362 Details "Ultrafast conformational dynamics in light triggered cyclic peptides: Femtochemistry and Femtobiology" W. Zinth, A. Sieg, T. Schrader, S. Spoerlein, P. Hamm, J. Bredenbeck, J. Helbing, C. Renner, L. Moroder, H. Carstens, P. Tavan, J. Wachtveitl Eds. M. M. Martin and J. T. Hynes, Elesevier (2004) 373 - 379 Details "Konformationsdynamik lichtschaltbarer Peptide: Molekulardynamiksimulationen und datengetriebene Modellbildung" Heiko Carstens Doktorarbeit, Fakulät für Physik, LMU München Details "Fluorescence spectra of trans- and cis-azobenzene - emission from the Franck-Condon state" H. Satzger, S. Spörlein, C. Root, J . Wachtveitl, W. Zinth, P. Gilch Chem. Phys. Lett 372 (2003) 216-223 Details "Visualization of transient absorption dynamics - towards a qualitative view of complex reaction kinetics" H. Satzger, W. Zinth Chem. Phys. 295 (2003) 287-295 Details "Real-time Observation of Conformational Dynamics in Peptide Folding" W. Zinth, S. Spoerlein, H. Carstens, C. Renner, R. Behrendt, L. Moroder, P. Tavan and J. Wachtveitl Ultrafast Phenomena XIII, Springer Series in Chem Physics 71, Eds. R.D. Miller, M.M. Murnane, N.F. Scherer, and A.M. Weiner, Springer-Verlag Berlin (2002) 614-618) Details "Ultrafast spectroscopy reveals subnanosecond peptide conformational dynamics and validates molecular dynamics simulation" S. Spörlein, H. Carstens, H. Satzger, C. Renner, R. Behrendt, L. Moroder, P. Tavan, W. Zinth, and J. Wachtveitl Proc. Natl. Acad. Sci. (USA) 99 (2002) 7998 - 8002 Details
Related Projects:	Peptide and protein folding

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Letzte Änderung: 2023-10-31 16:51
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