[Folding@home] Quantifying the accuracy of protein simulation models
Posted: Tue Aug 26, 2025 5:12 pm
How do we know our molecular simulation models are accurate? This is a very important aspect of all the work we perform on Folding@home. If we want to use simulations to model the dynamics and function of proteins, we need them to be reliable and accurate.
Force field models of proteins have been around for a long time (1). As computers have gotten faster and sampling methods more clever, the timescales we have been able to access have continued to grow (2). These models have been parameterized using mostly microscopic information, by comparing how well molecular mechanics (MM) energies compare to quantum mechanical (QM) energies. Therefore, as the timescales accessible by simulation have grown, it has been very interesting to test how well these models can predict macroscopic quantities like folding rates (3) and stabilities...
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