Berlin 2018 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 9: Postersession I

BP 9.9: Poster

Montag, 12. März 2018, 17:30–19:30, Poster A

Scaling rules for vibrational energy transport in proteins — •Luis Valino, Adnan Gulzar, Sebastian Buchenberg, and Gerhard Stock — Biomolekulare Dynamik Physik Uni-Freiburg

Computational studies of vibrational energy flow in biomolecules require the inspection of possible energy pathways on a case by case basis[1]. Though these studies succesfully elucidate the energy flow, the interpretation of the underlying processes driving energy transport is still missing. One alternative to these techniques is a master equation approach that simulates the transfer of energy from one amino acid to another and to the solvent on the basis of transition rates[2]. These transition rates can be determined through the fitting of the master equation to the energy profiles of nonequilibrium MD simulations. The scaling rules arising from this fit reveal a set of simple quantities that govern energy flow in proteins. We apply this model to various systems with different secondary structures and compare the relevant quantities and their scaling rules. Some of the scaling rules are conserved in all cases, whereas some others are dependent on the particular secondary structure.

[1] P. H. Nguyen, S. Park, and G. Stock. Journal of Chemical Physics 132, 025102 (2010)

[2] S. Buchenberg, D. M. Leitner, and G. Stock. J. Phys. Chem. Lett. 7, 25 (2016)