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. Author manuscript; available in PMC: 2014 Apr 10.

Published in final edited form as: J Chem Theory Comput. 2012 Sep 5;8(11):4746–4757. doi: 10.1021/ct3005563

Fig. 7 — The structures of the dipeptides with the most significant statistical weight in the partition function at the global minimum of the torsional PMF for the (A) Ac-Ala_L-Ala_L-NHMe (λ⁽¹⁾ = −60°, λ⁽²⁾ = 60°, λ⁽³⁾ = −60°, λ⁽⁴⁾ = 60°), (B) Ac-Ala_L-Ala_D-NHMe (λ⁽¹⁾ = −60°, λ⁽²⁾ = 60°, λ⁽³⁾ = 60°, λ⁽⁴⁾ = −60°), (C) Ac-Ala_L-Ala_L-Pyr (λ⁽¹⁾ = −60°, λ⁽²⁾ = 60°, λ⁽³⁾ = −135°, λ⁽⁴⁾ = 135°) systems.