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. Author manuscript; available in PMC: 2016 Oct 13.
Published in final edited form as: J Chem Theory Comput. 2015 Sep 17;11(10):4770–4779. doi: 10.1021/acs.jctc.5b00662

Figure 2.

Figure 2

Computational vs. experimental helical propensities for the 20 amino acids. The black line indicates perfect agreement between theory and experiment. Dotted lines on each side correspond to having helical propensity (Wx) theoretical values that are double (or half) of the experimental ones. This corresponds to a kBT*ln(2)≈0.41 error in free energy. Panels A: ff12SB, B:ff12SB+ CMAP on Alanine; C: ff12SB+ CMAP.

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