Enhanced sampling methods for molecular dynamics simulations

Understand

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 configuration space of complex systems in a given amount of simulation time.

• This review aims to present the unifying principles and differences of many of the computational methods currenly used for enhanced sampling in molecular simulations of biomolecules, soft matter and molecular crystals.
• Indeed, despite the apparent abundance and divergence of such methods, the principles at their core can be boiled down to a relatively limited number of statistical and physical principles.
• To enable comparisons, the various methods are introduced using similar terminology and notation.