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. Author manuscript; available in PMC: 2014 Dec 10.
Published in final edited form as: J Chem Theory Comput. 2013 Dec 10;9(12):5430–5449. doi: 10.1021/ct400781b

Figure 2.

Figure 2

φ, ψ probability distribution from the Ala5 simulations using electrostatic parameters based on a) N-methylacetamide (Drude-1), b) ESP fitting to multiple conformations of the alanine dipeptide (Drude-2), c) fitting to the target data in Table 2 (Drude-3) with adjustments to relative energies of different regions of the CMAP φ, ψ surface and D) from the CHARMM36 additive force field. The bottom portion of the figures shows images130 of the Acetyl-(Ala)5-methylamide the C5, PPII and αR conformations.