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MO: Molekülphysik

MO 45: Biomolecules II

MO 45.5: Talk

Wednesday, March 15, 2006, 17:30–17:45, H10

Photoinduced conformational dynamics of a photoswitchable peptide: A nonequilibrium molecular dynamics simulation study — •Phuong Hoang Nguyen, Roman Gorbunov, and Gerhard Stock — Institute of Physical and Theoretical Chemistry, J. W. Goethe University, Marie-Curie-Str. 11, D-60439 Frankfurt, Germany

Recent advances in femtosecond laser experiments allow for real-time observations and true-multidimentional views of the dynamics of chemical reactions. A beautiful example is the femtosecond infrared spectroscopy experiments on photoswitchable peptides which provide a new and promising way to study the peptide folding and unfolding in unprecedented detail[1,2]. To obtain an appropriate theoretical description of these experiments, we suggest to extend well-established all-atom molecular dynamics simulation techniques to the description of nonequilibrium photoinduced conformational dynamics in peptides[3]. We then performed the true nonequilibrium molecular dynamics simulations on the octapeptide which is covalently bound to both ends of an azobenzene conformational switch. This study allows us to monitor the progress of photoinduced peptide folding, including cooling phase, global and local conformational rearrangements, and photoinduced spectral response. The results are discussed in the light of experiments[1,2].

References

[1] J. Bredenbeck et al., Proc. Natl. Acad. Sci. USA 100, 6452 (2003).

[2] J. Bredenbeck et al., J. Phys. Chem. B 107, 8654 (2003).

[3] P. H. Nguyen and G. Stock, Chem. Phys. (in press).