Unsupervised learning is becoming an essential tool to analyze the increasingly large
amounts of data produced by atomistic and molecular simulations, in material science, solid …

Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

The freezing of water affects the processes that determine Earth's climate. Therefore,
accurate weather and climate forecasts hinge on good predictions of ice nucleation rates …

Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

Many key industrial processes, from electricity production, conversion, and storage to
electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the …

Experimental, theoretical, and computational studies of small proteins suggest that
interresidue contacts not present in the folded structure play little or no role in the self …

The statistical analysis of molecular dynamics simulations requires dimensionality reduction
techniques, which yield a low-dimensional set of collective variables (CVs){xi}= x that in …

Computer simulations play an important role in the study of transformation processes of
condensed matter, including phase transitions, chemical reactions, and conformational …

Reaction coordinates are integral to several classic rate theories that can (a) predict kinetic
trends across conditions and homologous reactions,(b) extract activation parameters with a …

Enhanced sampling simulations make the computational study of rare events feasible. A
large family of such methods crucially depends on the definition of some collective variables …