How well can simulation predict protein folding kinetics and thermodynamics?

Christopher D. Snow, Eric J. Sorin, Young Min Rhee, and Vijay S. Pande.
Annual Review of Biophysics & Biomolecular Structure (2005)

SUMMARY: Rather than reporting new data from the Folding@home project, this review article offers an in-depth look at the current state-of-the-art in simulation-based prediction. This includes work by our group and others in the field, including many computational models and methods of extracting information that can be directly compared to experiment.

TECHNICAL ABSTRACT: Simulation of protein folding has come a long way in five years. Notably, new quantitative comparisons with experiments for small, rapidly folding proteins have become possible. As the only way to validate simulation methodology, this achievement marks a significant advance. Here, we detail these recent achievements and ask whether simulations have indeed rendered quantitative predictions in several areas, including protein folding kinetics, thermodynamics, and physics-based methods for structure prediction. We conclude by looking to the future of such comparisons between simulations and experiments.