Figure 1

The correlations between the computed and the experimentally measured stabilities. The structural stabilities during MD simulations (Y-axis) are plotted against the experimentally measured stabilities of TrpZip, bhpW, MBH and EPO peptides (X-axis). The structural stability of EPO and bhpW was measured by effective concentration of peptide thiols in -ΔΔG units [17–19]; the structural stability of MBH/BHKE was measured by NMR in population [%] units [14–15]; and the structural stability of TrpZip was measured by CD in Tm[K] units [16]. The structural stability during MD was measured by the fraction of time in which the RMSD_all-atoms is below 2.6Å. Correlation coefficients are indicated. The p-values of the correlation coefficients are 0.2, 0.02, 0.016, 0.02 for EPO, TrpZip, bhp, and MBH respectively.