267 citations · 1.2k across the 51 of their papers we have counts for
5 papers · 1 filter
MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations
Manuel Dibak, Mauricio J. del Razo, David De Sancho +2
Molecular dynamics (MD) simulations can model the interactions between macromolecules with high spatiotemporal resolution but at a high computational cost. By combining high-throug…
Data-driven Computation of Molecular Reaction Coordinates
Andreas Bittracher, Ralf Banisch, Christof Schütte
The identification of meaningful reaction coordinates plays a key role in the study of complex molecular systems whose essential dynamics is characterized by rare or slow transitio…
Transition manifolds of complex metastable systems: Theory and data-driven computation of effective dynamics
Andreas Bittracher, Péter Koltai, Stefan Klus +3
We consider complex dynamical systems showing metastable behavior but no local separation of fast and slow time scales. The article raises the question of whether such systems exhi…
Data-driven model reduction and transfer operator approximation
Stefan Klus, Feliks Nüske, Péter Koltai +4
In this review paper, we will present different data-driven dimension reduction techniques for dynamical systems that are based on transfer operator theory as well as methods to ap…
Statistical analysis of the first passage path ensemble of jump processes
Max von Kleist, Christof Schütte, Wei Zhang
The transition mechanism of jump processes between two different subsets in state space reveals important dynamical information of the processes and therefore has attracted conside…