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. Author manuscript; available in PMC: 2015 Jul 17.
Published in final edited form as: J Chem Theory Comput. 2015 Jun 1;11(7):3499–3509. doi: 10.1021/acs.jctc.5b00356

Figure 2.

Figure 2

Four of the conformers of the blocked alanine tetrapeptide optimized at the ωB97X-D/6-311++G(d,p) level of theory. Here, 12 and 3 are global minima depending upon the level of theory, 10 is the highest energy conformer with the ωB97X-D functional, and 1 is the extended conformation.