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 …

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

Calculating the binding free energy of integral transmembrane (TM) proteins is crucial for
understanding the mechanisms by which they recognize one another and reversibly …

The adaptive biasing force (ABF) scheme is a powerful molecular-dynamics based method
for overcoming barriers of the free-energy landscape. Integration of the mean force …

We propose a proof of convergence of an adaptive method used in molecular dynamics to
compute free energy profiles (see Darve and Porohille 2001 J. Chem. Phys. 115 9169–83 …

We consider the problem of sampling a high dimensional multimodal target probability
measure. We assume that a good proposal kernel to move only a subset of the degrees of …

We consider the problem of sampling a Boltzmann‐Gibbs probability distribution when this
distribution is restricted (in some suitable sense) on a submanifold Σ of ℝn implicitly defined …

In this paper, we consider Langevin processes with mechanical constraints. The latter are a
fundamental tool in molecular dynamics simulation for sampling purposes and for the …

The present paper proposes an adaptive biasing potential technique for the computation of
free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks …

In der Moleküldynamik wird Modellreduktion überwiegend im Sinne der Identifikation von
Reaktionskoordinaten verstanden; eher selten wird dabei auf das zugrunde liegende …