DFT investigation and molecular dynamic simulation on the selective complexation of cis-cyclic nanopeptides with alkaline earth metal ions

摘要: Abstract Three types of the cyclic peptides constructed four sequences glycine (CP1) and alanine (CP2) two glycine-valine molecules (CP3) have been employed for selective complexation with Be 2+ , Mg Ca Sr Ba metal ions. Obtained data, from density functional theory, showed that all CPs most stable complexes ion, because maximum interaction oxygen atoms CPs. Moreover, complex is found –CP2. All make four-dentate ions in gas phase through CO groups CPs, while CP3 makes bidentate water. Natural bond orbital analysis indicates charge transfers nitrogen to reveals electrostatic between ion an important factor complexation. Quantum theory molecule investigation confirmed was atom These findings were agreement molecular dynamic simulations.