A precise characterization of structures occurring in turbulent fluid flows at high Reynolds
numbers is one of the last open problems of classical physics. In this review we discuss …

For several decades, the presence of knots in naturally-occurring proteins was largely ruled
out a priori for its supposed incompatibility with the efficiency and robustness of folding …

We report on atomistic simulation of the folding of a natively-knotted protein, MJ0366, based
on a realistic force field. To the best of our knowledge this is the first reported effort where a …

We introduce a variational algorithm to estimate the likelihood of a rare event within a
nonequilibrium molecular dynamics simulation through the evaluation of an optimal control …

We investigate the folding mechanism of the WW domain Fip35 using a realistic atomistic
force field by applying the Dominant Reaction Pathways approach. We find evidence for the …

We find that a Lennard-Jones mixture displays a dynamic phase transition between an
active regime and an inactive one. By means of molecular dynamics simulations and of a …

Structural rearrangements play a central role in the organization and function of complex
biomolecular systems. In principle, Molecular Dynamics (MD) simulations enable us to …

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions
and magnetic materials to quantum simulators and quantum computers. While simulating …

For sampling multiple pathways in a rugged energy landscape, we propose a novel action-
based path sampling method using the Onsager–Machlup action functional. Inspired by the …

We derive various exact results for Markovian systems that spontaneously relax to a non-
equilibrium steady state by using joint probability distribution symmetries of different entropy …