LMYKGQPM, short peptide model from staphylococcal nuclease to model the conformational equilibrium between a hairpin conformation and its unfolded state (molecular dynamics simulation), in water, cubic model system, total simulation time 600 ns, starting from a polyproline II conformation, GROMOS96 force field under NVT conditions, 27°C: native and non-native hairpins are very close in free energies, interconversion can happen only through the unfolded conformation. Both folding and unfolding events display single exponential kinetics |
Staphylococcus sp. |