Figure 5

Interfacial water-water hydrogen bond autocorrelaton function (HBACF). (a) Interfacial water-water HBACF of water molecules at a distance of 3.8 Å from the protein surface in the LHS (blue solid line) and the HHS (red dash-dot-dotted line) of crambin at 300 K from the MD simulations. And (b) the corresponding Fourier Transform of the interfacial water-water HBACF [from (a)] of the LHS (blue open circles) and the HHS (red open squares) of crambin. (c) Spectrum of the interfacial water-water HBACF of the LHS of crambin at 150 K (green open diamonds), 250 K (cyan open circles), and 300 K (yellow open right-facing triangles) from the MD simulations.