Theoretical study of hydrated Ca2+-amino acids (glycine, threonine and phenylalanine) clusters

A first solvation shell with a octacoordination configuration is found to occur at the calcium ion center for the three hydrated clusters of Gly-Ca2+(H2O)n, Thr-Ca2+(H2O)n and Phe-Ca2+(H2O)n, and these conformations are further stabilized by intermolecular hydrogen bonds.