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Arginine Zwitterion is More Stable than the Canonical Form when Solvated by a Water Molecule

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journal contribution
posted on 09.10.2008 by Suk Im, Sung-Woo Jang, Sungyul Lee, Yonghoon Lee, Bongsoo Kim
We present calculations for the Arg−H2O system and predict that the zwitterionic Arg is thermodynamically more stable than the canonical form in the gas phase under the influence of a single water molecule because of the strongly basic guanidine side chain. Canonical conformers of Arg−H2O are found to isomerize to the zwitterionic forms via a small barrier (∼6 kcal/mol).