Implicit solvation simulations employed the generalized Born model[139, 142] and equilibration only involved steps ii and iii of the explicitly solvated equilibration protocol with no cutoff employed. This equilibration was followed by 250 ns of NVT production dynamics with a Langevin thermostat. DSSP secondary structure analysis was carried out on both implicit and explicit solvent MD runs, as implemented in cpptraj. We made comparisons of the first 20 ps of explicit MD with that from implicit MD to confirm the suitability of implicit MD in the semiempirical simulations. This analysis suggested that while unfolding occurred in some cases at longer times, no unfolding occurred in the early stages considered with the semi-empirical molecular dynamics (Supporting Information Figures ).