Nüske, FeliksSchneider, ReinholdVitalini, FrancescaNoé, Frank2021-12-172021-12-172015-12-012197-8085https://depositonce.tu-berlin.de/handle/11303/15833http://dx.doi.org/10.14279/depositonce-14606Essential information about the stationary and slow kinetic properties of macromolecules is contained in the eigenvalues and eigenfunctions of the dynamical operator of the molecular dynamics. A recent variational formulation allows to optimally approximate these eigenvalues and eigenfunctions when a basis set for the eigenfunctions is provided. In this study, we propose that a suitable choice of basis functions is given by products of one-coordinate basis functions, which describe changes along internal molecular coordinates, such as dihedral angles or distances. A sparse tensor product approach is employed in order to avoid a combinatorial explosion of products, i.e. of the basis-set size. Our results suggest that the high-dimensional eigenfunctions can be well approximated with relatively small basis set sizes.en510 Mathematikcomputational methodsmacromolecular systemskineticseigenvalueseigenfunctionsVariational Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular SystemsResearch Paper