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