Progress on connecting computation with experiment

Many biologically relevant conformational changes occur on milliseconds and slower timescales.  Furthermore, many experimental techniques are only sensitive to milliseconds and slower timescales.  Therefore, our ability to reliably capture millisecond timescale events through the use of Folding@home  and Markov state models opens up a host of exciting possibilities.

In one recent study, the Lin, Voelz, and Pande labs teamed up with the Tokmakoff group at the University of Chicago to test the predicted folding mechanism of a protein referred to as NTL9 (here).  The Tokmakoff group specializes in using infrared spectroscopy to probe the details of molecular events, which complements the details we can access through simulation beautifully.  Importantly, these groups were able to demonstrate that a Markov state model for NTL9 correctly predicts details of the protein’s folding mechanism.  This is a great triumph for basic science, and also bodes well for the utility of our (Folding@home) results for proteins that are more closely tied to human disease.