CHIRAL RECOGNITION BY CHROMATOGRAPHY AND COMPUTATIONAL CHEMISTRY

After minimization of the energies of individual compounds including a chiral selector using MM2 calculation of CAChe(TM) a pair of molecules was brought together to form a complex, and non-bonded energy was minimized. The energy of R- & S-pairs of alanines and phenylalanines was lower than that of the R- & R- and S- & S-pairs of alanines and phenylalanines. The energy of several pairs of R- & S-N-4-nitrobenzoyl amino acids and a chiral selector, N-butylrylvalinetert-butylamide, also indicated the chiral recognition. The energies of pairs of the selctor and S-amino acids were lower than that of the selector and R-amino acids.