Molecular Complexes of Glycine with Cations H + , Ca 2+ , and Phosphine Oxide H 3 PO

We present the results of quantum-chemical simulation of two types of molecular complexes of glycine with phosphine oxide H3PO, interacting through a proton or a Ca2+ cation. The formation of the glycine–Ca2+–phosphine oxide complex is energetically more favorable than the formation of a complex with a hydrogen bond. The results present hope that free amino acids can be used to decrease the concentration of calcium cations in regions damaged by calcifications.