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. Author manuscript; available in PMC: 2006 Feb 13.
Published in final edited form as: J Am Chem Soc. 1997 Dec 10;119(49):11988–11989. doi: 10.1021/ja9711627

Figure 3.

Figure 3

Optimized structures of arginine calculated at the BLYP/6-31G* ab initio level as (a) a zwitterion, (b) the lowest energy neutral conformation found, and (c) a higher energy stable conformer that is consistent with an intermediate to proton transfer from the carboxyl to the guanidine groups. The N-terminus of each structure is labeled.