München 2004 – scientific programme

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SYND: Nonequilibrium Dynamics of Biomolecules

SYND 1: Sitzung 1

SYND 1.3: Invited Talk

Thursday, March 25, 2004, 15:00–15:30, HS 332

Simulation of conformational dynamics and energy transfer in peptides — •Yuguang Mu, Phuong Nguyen, and Gerhard Stock — Institut für Physikalische und Theoretische Chemie,J. W. Goethe-Universität, Marie-Curie-Str. 11, D-60439 Frankfurt

Recent multidimensional vibrational experiments have provided a wealth of new information on peptides and proteins. To study the correlations between spectra and peptide dynamics and to obtain a microscopic understanding of the phenomena, molecular dynamics (MD) simulations of various small peptides in aqueous solution have been performed. From these simulations, time-dependent correlation functions reflecting vibrational dephasing, energy transfer and energy relaxation are computed and compared to experiment. Furthermore, nonequilibrium MD simulations of laser-induced peptide dynamics are presented and analyzed. The validity and accuracy of nowadays available MD models and methods are discussed.