One of the main challenges in molecular dynamics is overcoming the 'timescale barrier': in
many realistic molecular systems, biologically important rare transitions occur on timescales …

The aim of molecular coarse-graining approaches is to recover relevant physical properties
of the molecular system via a lower-resolution model that can be more efficiently simulated …

In this paper, we consider the eigenvalue PDE problem of the infinitesimal generators of
metastable diffusion processes. We propose a numerical algorithm based on training …

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 …

Coarse-graining has become an area of tremendous importance within many different
research fields. For molecular simulation, coarse-graining bears the promise of finding …

High‐dimensional metastable molecular dynamics (MD) can often be characterised by a few
features of the system, that is, collective variables (CVs). Thanks to the rapid advance in the …

Molecular dynamics techniques provide numerous strategies for investigating biomolecular
energetics, though quantitative analysis is often only accessible for relatively small …

In this paper, we study Jarzynski's equality and fluctuation theorems for diffusion processes.
While some of the results considered in the current work are known in the (mainly physics) …

The reduction of high-dimensional systems to effective models on a smaller set of variables
is an essential task in many areas of science. For stochastic dynamics governed by diffusion …

This paper is concerned with collective variables, or reaction coordinates, that map a
discrete-in-time Markov process $ X_n $ in $\mathbb {R}^ d $ to a (much) smaller dimension …