Berlin 2018 – scientific programme

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BP: Fachverband Biologische Physik

BP 12: Computational Biophysics I

BP 12.11: Talk

Tuesday, March 13, 2018, 12:30–12:45, H 1058

Integration of SAXS Data into Biomolecular Simulations — •Marie Weiel, Ines Reinartz, and Alexander Schug — Karlsruhe Institute of Technology, Karlsruhe, Germany

Structural analyses in biophysics aim at revealing the interrelation between a macromolecule's dynamic structure and its biological function. Small-angle X-ray scattering (SAXS) is a useful experimental approach to this and complementary to common high-resolution techniques such as X-ray crystallography and NMR spectroscopy. In order to effectively interpret scattering intensities in terms of structural models, we include the limited information from SAXS into molecular dynamics (MD) simulations using computationally efficient native structure-based models (SBMs). A particular initial structure is defined as the global minimum in a smooth single-basin energy funnel dominated by native interactions. To incorporate information from SAXS, a bias term is added to the potential so as to energetically favour conformations reproducing the original target intensity. Dynamically fitting an initial structure to the scattering curve within MD, we obtain physical atomistic conformations according to the experimental input data. In this vein, SAXS data may be reasonably interpreted whilst simultaneously retaining chemical knowledge and sampling power of molecular force fields. Giving fast and reliable structure predictions for transiently populated conformations, we hope to make a significant contribution to unraveling the relation between macromolecular structure and function.