Figure 6.

Principal Component Analysis of SLV with monovalent or divalent ions. Ten MD simulations starting from each member of the rerefined ensemble, MgFree + 50 mM NaCl (red), ten MD simulations starting from MgBound + 40 mM MgCl₂ (black), and the 300 K replica from T-REMD simulations of MgFree +50 mM KCl were combined and common principal components were calculated. The PC projection along modes 1 and 2 for each set of simulations are shown above, overlapped, as well as individually. The PC projections for divalent ions (black) overlap well with the two sets of simulations performed in a monovalent ion environment (red and blue).