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 …

The sustenance of life depends on the high degree of organization that prevails through
different levels of living organisms, from subcellular structures such as biomolecular …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

The possible existence of a metastable liquid–liquid transition (LLT) and a corresponding
liquid–liquid critical point (LLCP) in supercooled liquid water remains a topic of much …

In free energy calculations based on thermodynamic integration, it is necessary to compute
the derivatives of the free energy as a function of one (scalar case) or several (vector case) …

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

We describe a Monte Carlo algorithm for doing simulations in classical statistical physics in
a different way. Instead of sampling the probability distribution at a fixed temperature, a …

An approach for directly determining the liquid–vapor phase equilibrium of a model system
at any temperature along the coexistence line is described. The method relies on transition …

Understanding the thermodynamic stability and metastability of materials can help us to, for
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …

An algorithm to calculate the density of states, based on the well-known Wang-Landau
method, is introduced. Independent random walks are performed in different restricted …