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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 46: Poster II

CPP 46.58: Poster

Donnerstag, 12. März 2026, 09:30–11:30, P5

Computing static and dynamic structure in colloidal models for solutions of globular proteins — •Sven Köbler — Institute of Applied Physics, University of Tübingen, Tübingen, Germany

Crowded solutions of globular proteins are commonly probed using neutron and X-ray scattering to obtain static and dynamic structure factors across a broad range of concentrations. Complementary insight can be gained from Brownian dynamics simulations based on coarse-grained colloidal models; however, extracting meaningful scattering observables particularly dynamic structure factors which requires fast and scalable trajectory analysis tools. We present an efficient computational framework for calculating both static structure factors S(q) and intermediate scattering functions F(q,t) directly from simulation trajectories. Our tools are highly optimized and build with CUDA compatibility to exploit computing speeds of GPUs. Its performance is demonstrated using binary colloidal models designed to mimic mixtures of bovine serum albumin (BSA) and ferritin. The resulting simulated scattering functions are compared with experimental X-ray photon correlation spectroscopy data.

Keywords: Globular Proteins; Colloidal Models; Static and dynamic structure factors; Brownian dynamics simulation; GPU-accelerated computing