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"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. WachtveitlProc. Natl. Acad. Sci. (USA) 99 (2002) 7998 - 8002 Abstract: Femtosecond time-resolved spectroscopy on model-peptides with built-in light switches combined with computer simulation of the light-triggered motions offers an attractive integrated approach towards the understanding of peptide conformational dynamics. It was applied to monitor the light-induced relaxation dynamics occurring on sub-nanosecond time-scales in a peptide that was backbone-cyclized with an azobenzene derivative as optical switch and spectroscopic probe. The femtosecond spectra allow to clearly distinguish and characterize the sub-picosecond photoisomerization of the chromophore, the subsequent dissipation of vibrational energy and the sub-nanosecond conformational relaxation of the peptide. The photochemical cis/trans-isomerization of the chromophore and the resulting peptide relaxations have been simulated with molecular dynamics calculations. The calculated reaction kinetics, as monitored by the energy content of the peptide, were found to match the spectroscopic data. Thus we verify that all-atom molecular dynamics simulations can quantitatively describe the sub-nanosecond conformational dynamics of peptides, strengthening the confidence in corresponding predictions for longer time-scales. BMO authors (in alphabetic order): Heiko Carstens Helmut Satzger Sebastian Spörlein Paul Tavan Josef Wachtveitl Wolfgang Zinth Assoziierte Projekte: Photoswitchable model peptides and their conformational dynamics Peptide and protein folding |