Effect Of interaction Magnesium Ion with Substituted Amino Acids as Model of Living Systems, A DFT study

Magnesium ion has important rules in biological systems and neurological systems. Because of this importance, the interaction of Magnesium ion with different amino acids as building blocks of proteins was studied. Understanding the type of interaction between Magnesium ions with the amino acid can be the initial step to understanding the interaction of ions and biological systems. The structure of amino acids, complex of amino acids and Magnesium ion bonded dimer of them werecalculated by HF, DFT and MP2 and 6-311++g** basis set. The energy parameters of the species were analyzed by same method mentioned previously. The parameter σ which is the difference between charge in Magnesium ion complex of amino acid and the Magnesium ion bonded dimer of them were introduce. The results showed that with increasing σ, bond length which demonstrates the strength of bond decreases and the enthalpy of formation of dimer increases. As other results it can be showed that the nature of substitutional group extensively affects the structure, stability and heat of formation of them. This research can be considered as estimation of interaction of Magnesium ion on biological systems

Keywords:

Magnesium Ion Bonded Dimer , Substituted Amino acid , Ab initio calculations , Biological systems , Amino acid