Dresden 2003 – wissenschaftliches Programm

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SYCN: Computational nanoscience - from materials to biology

SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)

SYCN 102.20: Poster

Dienstag, 25. März 2003, 19:00–21:00, ZEU/160

Conformational Dynamics of Photoswitchable Cyclic Peptides and its Data Driven Analysis — •Heiko Carstens and Paul Tavan — Chair for BioMolecular Optics, University of Munich, Germany

We report Molecular Dynamics (MD) simulations of a class of photoswitchable cyclic peptides whose conformational dynamics can serve as a model for protein folding. A realistic simulation of these peptides has been based upon a careful parametrization of the peptide and the solvent, on a model for the triggered cis-trans isomerisation and on the use of the multiple scale molecular dynamics (MSDN)-method developed in our group.

Conformational changes in the peptide backbone on the nanosecond time-scale are evident in our results and are verified by femto-second spectroscopy. This is shown by comparing rates of energy dissipation following exitation derived from the simulations with time constants from the measured spectra [2]. In addition, new data driven methods for the analysis of molecular conformations in high-dimensional data spaces are employed to characterize the generated trajectories and to faciliate a comparison with NMR structures.

[1] Behrendt, R., Renner, C., Schenk, M., Wang, F. Q., Wachtveitl, J., Oesterhelt, D. and Moroder, L. Angew. Chem. Int. Ed., 38, (1999), 2771

[2] Spörlein, S., Carstens, H., Satzger, H., Renner, C., Behrendt, R., Moroder L., Tavan, P., Zinth, W. and Wachtveitl, J. PNAS, 99, (2002), 7998