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. Author manuscript; available in PMC: 2009 Jul 1.
Published in final edited form as: Structure. 2008 Jul;16(7):1010–1018. doi: 10.1016/j.str.2008.03.013

Figure 3. The all-atom DMD simulation of villin headpiece.

Figure 3

(A) The specific heat computed from simulations is shown as the function of temperatures. The contour plot of the 2D-PMF at T=323K is presented as the function of (B) Q and Rg, and (C) of potential energy and RMSD. The typical structures corresponding to the three basins are shown in cartoon representation. (D) The 1D-PMF at different temperatures (300K, 323K, and 340K) are shown as the function of RMSD.