Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

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

During the 1980's there were many developments regarding the nonequilibrium statistical
mechanics of dense classical atomic fluids. These developments have had a major impact …

For a small system like a colloidal particle or a single biomolecule embedded in a heat bath,
the optimal protocol of an external control parameter minimizes the mean work required to …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties
of matter. In complex condensed-phase systems, however, it is difficult to design Monte …

For systems in an externally controllable time-dependent potential, the optimal protocol
minimizes the mean work spent in a finite-time transition between two given equilibrium …

The Helmholtz free energy, F, plays an important role in proteins because of their rugged
potential energy surface, which is 'decorated'with a tremendous number of local wells …

As shown by Jarzynski, free energy differences between equilibrium states can be
expressed in terms of the statistics of work carried out on a system during non-equilibrium …

Nonequilibrium,“fast switching” estimates of equilibrium free energy differences Δ F are often
plagued by poor convergence due to dissipation. We propose a method to improve these …