Discontinuous Galerkin approximations of the heterodimer model for protein–protein interaction

Abstract

Mathematical models of protein–protein dynamics, such as the heterodimer model, play a crucial role in understanding many physical phenomena, e.g., the progression of some neurodegenerative diseases. This model is a system of two semilinear parabolic partial differential equations describing the evolution and mutual interaction of biological species. This article presents and analyzes a high-order discretization method for the numerical approximation of the heterodimer model capable of handling complex geometries. In particular, the proposed numerical scheme couples a Discontinuous Galerkin method on polygonal/polyhedral grids for space discretization, with a $\theta$-method for time integration. This work presents novelties and progress with respect to the mathematical literature, as stability and a-priori error analysis for the heterodimer model are carried out for the first time. Several numerical tests are performed, which demonstrate the theoretical convergence rates, and show good performances of the method in approximating traveling wave solutions as well as its flexibility in handling complex geometries. Finally, the proposed scheme is tested in a practical test case stemming from neuroscience applications, namely the simulation of the spread of $\alpha$-synuclein in a realistic test case of Parkinson’s disease in a two-dimensional sagittal brain section geometry reconstructed from medical images.