**************** The 12th., Lab Seminar ****************************

Title: Nonequilibrium molecular dynamics simulation of the energy 
       transport through a peptide helix
       P.H. Nguyen, S.-M. Park, G. Stock, J. Chem. Phys. 132, 025102
       (2010).

Speaker: Masayoshi Takayanagi

Date: Thu. Nov. 18th, 2:30 pm

Abstract:
 Recent progress in transient infrared spectroscopy has made it possible
to monitor the transient flow of vibrational energy along a peptide helix.
To provide a theoretical description of these experiments, extensive
Nonequilibrium molecular dynamics simulations of the photoinduced energy
transport in a photoswitchable Aib peptide are performed. By calculating
the response of the molecule caused by its excitation via optical and
infrared pulses as well as temperature jump and stationary heating,
it is shown that these methods are equivalent in that they provide
approximately the same molecular energy transfer times.

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