Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

Stochastic thermodynamics as reviewed here systematically provides a framework for
extending the notions of classical thermodynamics such as work, heat and entropy …

Two fundamental ingredients play a decisive role in the foundation of fluctuation relations:
the principle of microreversibility and the fact that thermal equilibrium is described by the …

Fluctuation theorems (FTs), which describe some universal properties of nonequilibrium
fluctuations, are examined from a quantum perspective and derived by introducing a two …

As access to computational resources continues to increase, free-energy calculations have
emerged as a powerful tool that can play a predictive role in a wide range of research areas …

This monograph provides a general introduction to advanced computational methods for
free energy calculations, from the systematic and rigorous point of view of applied …

Stochastic heat engines can be built using colloidal particles trapped using optical tweezers.
Here we review recent experimental realizations of microscopic heat engines. We first revisit …

Ligand/protein binding (LPB) is a major topic in medicine, chemistry and biology. Since the
advent of computers, many scientists have put efforts in developing theoretical models that …

The objective of molecular dynamics computations is to infer macroscopic properties of
matter from atomistic models via averages with respect to probability measures dictated by …

Abstract Annealed Importance Sampling (AIS) and its Sequential Monte Carlo (SMC)
extensions are state-of-the-art methods for estimating normalizing constants of probability …