AG Tavan - Projects

LMU München
Fakultät für Physik




(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)

"Simulated solute tempering"
Robert Denschlag, Martin Lingenheil, Paul Tavan, Gerald Mathias
J. Chem. Theory Comput. 5, 28474-2857 (2009)

"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)

"The "Hot-Solvent/Cold-Solute" Problem Revisited"
Martin Lingenheil, Robert Denschlag, Rudolf Reichold, and Paul Tavan
J. Chem. Theory Comput. 4, 1293-1306 (2008)

"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.

"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

"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).

"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.

"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

"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

"Konformationsdynamik lichtschaltbarer Peptide: Molekulardynamiksimulationen und datengetriebene Modellbildung"
Heiko Carstens
Doktorarbeit, Fakulät für Physik, LMU München

"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

"Visualization of transient absorption dynamics - towards a qualitative view of complex reaction kinetics"
H. Satzger, W. Zinth
Chem. Phys. 295 (2003) 287-295

"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)

"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

Related Projects:Peptide and protein folding

mailto: webmaster
Letzte Änderung: 2016-08-31 08:07