Solute-solvent interactions in aqueous glycylglycine-CuCl_2 solutions: Acoustical and molecular dynamics perspective

摘要

Acoustical and molecular dynamics studies were carried out to understand the various interactions present in glycylglycine-CuCl_2 aqueous solutions. Amongst these interactions, hydrogen bonding and solute-solvent interactions have been highlighted in this study. The radial distribution function (RDF) was used to investigate solution structure and hydration parameters. Binding of Cu~(2+) with various polar peptide atoms reveals the nature and degree of binding. The formation of complex clusters between glycylglycine and water molecules increases the relaxation time. The first hydration shell considerably influences the structure of the second shell, facilitating the formation of an ordered hydrogen bonded network. Both experimental and theoretical results have proved to be efficient in analyzing the behavior of molecules and to give a clear idea on molecular interactions in solutions.