1D-RISM study of glycine zwitterion hydration and ion-molecular complex formation in aqueous NaCl solutions

► We study the hydration of Gly-ZW in NaCl(aq) in a wide concentration range of NaCl. ► We analyze the structure hydration shells of the functional groups of Gly-ZW. ► Salt concentration growth leads to minor changes in hydration structure of Gly-ZW. ► Salt concentration growth stimulates the formation of ion-molecular complexes. ► A structural mechanism for ion-molecular complex formation is suggested.