Regensburg 2016 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
BP: Fachverband Biologische Physik
BP 3: Protein Structure and Dynamics
BP 3.5: Vortrag
Montag, 7. März 2016, 11:15–11:30, H44
Dynamics of dissolved BSA studied by QENS: MD simulations compared to experiments — •Christian Beck1, Marco Grimaldo2, Felix Roosen-Runge2, Tilo Seydel2, Fajun Zhang1, and Frank Schreiber1 — 1Institut für Angewandte Physik, Universität Tübingen, 72076 Tübingen — 2Institut Laue - Langevin, Grenoble, France
Recent improvements in the field of quasi-elastic neutron scattering (QENS) offer the possibility to explore simultaneously the global movements and the internal dynamics of proteins in solution [1,2]. While the global diffusion can be described by colloidal models, different non-consistent descriptions exist for the internal dynamics.
To address this challenge, scattering functions are calculated from atomically resolved molecular dynamics (MD) simulations of bovine serum albumin in solution for a temperature series crossing the denaturation temperature, analysed with a two-state model of switching diffusing processes and compared with experimental data [1].Furthermore, we implemented the model of fractional Brownian dynamics [3].
For both models, the analysis is expanded onto broader energy windows compared to the experimental one to test the limits of the models and alsoto open the possibility to combine results from different neutron spectrometers such as time-of-flight and backscattering instruments.
M.Grimaldo et al. Phys. Chem. Chem. Phys., 17 (2015) 4645
M.Grimaldo et al. J. Phys. Chem. B 118 (2014) 7203
I.Krasnov et al. Phys. Rev. E 91 (2015) 042716