A theoretical study of potassium cation-glycine (K+-Gly) interactions

Abstract

The structures and binding affinities of potassium cation (K+) bound complexes of glycine (Gly) are established using a B3-LYP density functional based energetic protocol 'EP(K+)'. Ten stable isomers on the potential energy surface have been located and the most stable mode of binding involves a bidentate interaction between the cation with O=C and -OH. The dipole moment of the glycine ligand plays a dominant role in governing the relative stability of binding modes, while the effect of ligand polarizability plays a less important role. We found that the stabilization energies (raw interaction energies) of these complexes can be well approximated by a linear function of the 'dipole interaction parameter' and 'polarizability interaction parameter'. © 2002 Elsevier Science B.V. All rights reserved.