Density Functional Studies on ATP, ADP, AMP, GTP and Their Mg2+ Complexes in Solvated States

Abstract

We investigated the stable structures and their electronic properties of ATP, ADP, AMP and GTP by ab initio molecular orbital calculations based on density functional theory. Furthermore, stable structures and electronic properties of Mg2+ complexes (Mg-ATP, Mg-ADP, Mg-AMP and Mg-GTP) were investigated to elucidate that Mg-ATP is more reactive and that hydrolysis reaction can take place at the terminal P atom.