Berlin 2018 – scientific programme

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BP: Fachverband Biologische Physik

BP 9: Postersession I

BP 9.10: Poster

Monday, March 12, 2018, 17:30–19:30, Poster A

Nonequilibrium computational study of vibrational energy transport in proteins — •Adnan Gulzar, Luis Valino Borau, Sebastian Buchenberg, and Gerhard Stock — Biomolekulare Dynamik Physik Uni-Freiburg

Vibrational energy transport is thought to play an important role in numerous processes essential to protein function, including kinetics of ligand binding and dissociation, charge transfer, enzyme kinetics and allosteric mechanisms. Time resolved spectroscopies developed to study vibrational energy flow[1] have elucidated the nature and rate of energy transport through a number of peptides and proteins. To provide a theoretical description of these experiments, extensive nonequilibrium molecular dynamics simulations of the energy transport in various systems, including TrpZip2 and PDZ3, have been performed. To mimic the experimental heating processes we employ computational heating methods such as T-jump- and photo-excitation. These nonequilibrium techniques of introducing energy into the system closely reproduce the observed experimental timescales. Additionally, the high resolution of MD simulations allows an in-depth analysis of vibrational energy transport. As a result, we have found out that energy flows not only through the backbone and β-stabilizing hydrogen bonds, but also through stacking contacts of the peptide with the heater.

[1] V. Botan, E. H. G. Backus, R. Pfister, A. Moretto, M. Crisma, C. Toniolo, P. H. Nguyen, G. Stock, and P. Hamm Energy transport in peptide helices PNAS 2007 104: 12749-12754