Variational tensor approach for approximating the rare-event kinetics of macromolecular systems
Variational tensor approach for approximating the rare-event kinetics of macromolecular systems
Essential 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, …