Abstract
Molecular modelling was used to study the possible interaction between some selected alkali's and heavy metals with amino acids. Alanine was optimized at HF/3-21g** then vibrational spectra were calculated at the same level of theory. Each monovalent metal was interacted through hydrogen bonding of the amide group of alanine. Each divalent metal was interacted through two alanine molecules. Results indicate the selectivity in the interaction in terms of the calculated binding energy and total dipole moment.