Orientador(es)
Resumo(s)
The specific interactions of ionswith biomolecules in aqueous solutions play a very important role in the life sciences
and biotechnology. Thiswork aims to study the effect ofNaCl, KCl,NH4Cl, CaCl2 orMgCl2 on the solubility of
two glycine derivatives, glycylglycine (a.k.a. diglycine) and N-acetylglycine, and to understand the nature of the
interactions present on these systems. Experimentally, upon increasing the concentration of the salts, the solubility
of N-acetylglycine decreased while the solubility of diglycine increased, with divalent cations inducing a
greater salting-in on the solubility of diglycine thanmonovalent cations. For diglycine, the results frommolecular
dynamics simulations correlate well with the salting-in effectwith interactions involving the cation and the carboxylate
group, while for neutral N-acetylglycine the interactions between the chloride anion and the hydrogen
atom of the carboxylic acid group, and between the carbonyl group of the peptide bond and the cation, can be
exploited to describe the generalized salting-out effect.
Descrição
Palavras-chave
Experimental Glycine derivatives Molecular dynamics Salt effects Solubility
Contexto Educativo
Citação
Pérez-Sánchez, Germán; Santos, Yoselyn S.; Ferreira, Olga; Coutinho, João A.P.; Gomes, José R.B.; Pinho, Simão P. (2020). The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studies. Journal of Molecular Liquids. ISSN 0167-7322. 310, p. 1-8