Temperature and Guanidine Hydrochloride effects on the folding thermodynamics of WW domain and variants

We used simulations based on an all atom Go model to calculate the folding temperatures (Tfs) and free energies ({Delta}Gs) of two variants of the WW domain, which is a small all {beta}-sheet protein. The results, without adjusting any parameter, are in good agreement with experiments, thus validating the simulations. We then used the Molecular Transfer Model to predict the changes in the {Delta}G and Tfs as guanidine hydrochloride concentration is varied. The predictions can be readily tested in experiments.