Arginine zwitterion is more stable than the canonical form when solvated by a water molecule.
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 (approximately 6 kcal/mol).
Im
Suk
S
College of Environmental Science and Applied Chemistry (BK21), Kyunghee University, Kyungki 449-701, S. Korea.
Jang
Sung-Woo
SW
Lee
Sungyul
S
Lee
Yonghoon
Y
Kim
Bongsoo
B
D001120:Arginine / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D005740:Gases; D012997:Solvents; D014867:Water; D001120:Arginine