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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 2: Modeling and Simulation of Soft Matter I

CPP 2.9: Vortrag

Montag, 18. März 2024, 12:00–12:15, H 0107

Charge and shape anisotropy effects on the phase diagram of BSA in a coarse-grained model — •Jens Weimar, Frank Hirschmann, and Martin Oettel — Eberhad Karls Universität Tübingen, Germany

Bovine Serum Albumin (BSA) is a model globular protein in biophysical research. However, since it consists of more than 500 amino acid residues it is computationally not yet feasible to perform an all-atom simulation of a system containing many BSA molecules. Hence, we employ an existing low resolution 6-bead coarse-grained model with van der Waals and electrostatic interactions between beads and use grand canonical simulations to determine its phase diagram. At the isoelectric point, different charges on the beads define a charge anisotropy of the model which complements the shape anisotropy of the 6-bead model. The critical point noticeably depends on the anisotropy, and its effect is quantified by studying the deviations of the reduced second virial coefficients at the critical point from the Noro-Frenkel law for isotropic systems.

Keywords: coarse-graining; grand canonical Monte Carlo simulation; BSA