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. Author manuscript; available in PMC: 2014 Apr 9.
Published in final edited form as: J Chem Theory Comput. 2013 Aug 2;9(9):4140–4154. doi: 10.1021/ct400469w

Figure 7. Decomposition of the internal energy landscape of the alanine dipeptide, in the space of the Ramachandran dihedral angles.

Figure 7

The internal-energy landscape was obtained from the umbrella-sampling calculations used in Fig. 3B, averaging the potential energy of 100 conformations at each point in the Φ/Ψ space. The most relevant contributions to the internal energy are shown alongside. Note that although the internal-energy and freeenergy landscapes are very similar, they are not identical. This indicates that the variations in conformational entropy in the Φ/Ψ space are much smaller than the changes in potential energy. The projection of the average over the last 30 iterations of the string optimization is shown with black dots.