May 2009 highlight), which has historically limited their utility. Now, researchers have usedNAMD to simulate the complete folding process of a small protein, villin headpiece, as reported recently. In a series of atomic resolution molecular dynamics simulations, covering a total of 50 microseconds, multiple folding events were observed. Importantly, the simulations provided a glimpse at the prevalent intermediate conformations visited by villin during folding. A key transition between two intermediates was recognized as rate-limiting in the villin folding process. More information is available at our protein folding website.
Common structural transitions in explicit-solvent simulations of villin headpiece folding. Peter L. Freddolino and Klaus Schulten. Biophysical Journal, 97:2338-2347, 2009.