BPCPPDYSOE21 – scientific programme

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BP: Fachverband Biologische Physik

BP 24: Poster B: Active Biological Matter, Cell Mechanics, Systems Biology, Computational Biophysics, etc.

BP 24.34: Poster

Tuesday, March 23, 2021, 16:00–18:30, BPp

Nonlinear Allosteric Effect in Elastic Network Models of Proteins — •Maximilian Vossel and Aljaž Godec — Mathematical bioPhysics Group, Max Planck Institute for Biophysical Chemistry, 37077 Göttingen, Germany

Allostery is a ubiquitous phenomenon in proteins, where the binding of a ligand at one site induces perturbations at another, often spatially distant site. The large scale dynamics of biomolecules is often effectively described by coarse-grained elastic network models that encode the collective motion of proteins around their equilibrium structure. However, despite their conceptual simplicity the manner in which these network models respond to local structural perturbations, such as the binding of a ligand molecule, is highly non-trivial and in the context of allostery remains an unsolved problem. We develop a simple and efficient algorithm for determining the full, nonlinear response of such networks to arbitrary structural perturbations that mimic the binding of a ligand molecule in the limit of high stiffness (or low temperature). Applying the algorithm we find that the response often displays pronounced nonlinearities. This suggests that recent attempts to explain allostery in proteins based on linear response theory are not necessarily accurate and may not always be meaningful.