Recent advances in both theory and methods have created opportunities to simulate
biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble …

Receptor L, composed of a tripropylenetetramine chain linking the 2 and 7 positions of an
acridine unit via methylene bridges, behaves as a pentaprotic base in aqueous solution. The …

The distributions of work for strongly nonequilibrium processes are studied using a very
general form of a large-deviation approach, which allows one to study distributions down to …

The ethanol electro-oxidation catalyzed by Pd in an alkaline environment involves several
intermediate reaction steps promoted by the hydroxyl radical, OH. In this work, we report on …

Scientific breakthroughs in biomolecular methods and improvements in hardware
technology have shifted from a long‐running simulation to a large set of shorter simulations …

We develop efficient handling of solvation forces in the multiscale method of multiple time
step molecular dynamics (MTS-MD) of a biomolecule steered by the solvation free energy …

The fast-switching decoupling method is a powerful nonequilibrium technique to compute
absolute binding free energies of ligand–receptor complexes (Sandberg et al., J. Chem …

Synthesis and characterization of a new macrocyclic compound, composed by a
triethylentetraamine chain linking the 4 and 5 positions of an acridine moiety, are reported …

The ever-increasing volumes of scientific data combined with sophisticated techniques for
extracting information from them have led to the increasing popularity of ensemble …

An important limitation of unidirectional nonequilibrium simulations is the amount of
realizations of the process necessary to reach suitable convergence of free energy …