Explorative Umbrella Sampling

Abstract

Computer simulation can contribute significantly to our understanding of biomolecules, particularly by elucidating the free energy landscape in which they exist. A major challenge in this type of application is achieving sufficient sampling. Here we highlight a recent improved sampling method which both limits sampling to energetically relevant regions of phase space and reduces resampling of the same regions. This approach reduces the computational burden of studying complex and multidimensional free energy landscapes, extending the type and size of systems that can be simulated.