[The hydration of acetylcholine and its conformation in solution].
Quantum-mechanical computations performed by the ab initio self-consistent field molecular orbital method have been used for the determination of the principal hydration sites of acetylcholine in its gauche et trans conformations. The hydration destabilizes the gauche form with respect to the trans one by about 2 kcal/mole. Taking into account, however, that the gauche form is 3 kcal/mole intrinsically more stable, this form still remains the most stable one of acetylcholine in solution.
D000109:Acetylcholine; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008968:Molecular Conformation; D013237:Stereoisomerism; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014867:Water
D014867:Water; D000109:Acetylcholine
Recherches sur les modalités d'hydratation et la conformation en solution de l'acétylcholine