Umbrella sampling is one of the oldest and most commonly employed methods for studying rare events in molecular simulations. We have developed a mathematical framework that casts umbrella sampling as an eigenvalue problem. This provides a unified perspective on umbrella sampling in both reversible and irreversible systems, and it provides both quantitative and qualitative insights into the sources of error in such calculations. In this talk, I will show how the error analysis can be used as the basis for a protocol that adaptively allocates computational resources for studying complex, multi-pathway reactions. The method will be demonstrated by applying it to insulin dimerization and folding.

Umbrella sampling folding of intrinsically disordered proteins

251st National Meeting (2016)

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