Conformations and Metal Ion Affinities of Glutamine Binding with Alkali and Alkaline Earth Metal Cations: an ab initio Study

Abstract

Conformations and reaction energetics are important for understanding the interactions between biomolecules and metal ions. In this work, we report a systematic ab initio study on the conformations and metal ion affinities of glutamine (Gln) binding with alkali and alkaline earth metal ions. An efficient and reliable method of searching low energy conformations of metalated Gln is proposed and applied to the complexes of Gln•