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. Author manuscript; available in PMC: 2014 Feb 14.
Published in final edited form as: J Phys Chem B. 2013 Feb 4;117(6):1790–1809. doi: 10.1021/jp3097378

Figure 8.

Figure 8

Calculated distributions of excitation energies of the first two excited singlet π–π* states and low-lying CT states of (A) the Trp-cage 16b peptide DAFAQWLADaGPASaRPPPS, (B) the Asp9Leu variant, (C) the Arg16Cit (citrulline) variant, and (D) the Asp9Ala/R16Nva (norvaline) variant. The energy distributions were averaged over twenty 0.5-ns trajectories in the first excited singlet state. Backbone amide groups a6, a7, a17 and a18 (blue, cyan, and light and dark green curves, respectively) are designated as in Figure 3. CT states with two different configurations are shown for electron transfer to a7. See Figure S10 for similar plots for the Asp9Leu/Arg16Ile variant.