Identification of the intrinsic conformational properties of 1-aminocyclobutane-1-carboxylic acid

Quantum mechanical calculations at the B3LYP/6-31+G(d,p) and MP2/6-31+G(d,p) levels have been used to determine the intrinsic conformational preferences of the N-acetyl-N′-methylamide derivative of 1-aminocyclobutane-1-carboxylic acid. Furthermore, classical force-field parameters have been developed for this amino acid, their suitability being subsequently checked by performing molecular dynamics simulations.