abstract
The specific interactions of ions with biomolecules in aqueous solutions play a very important role in the life sciences and biotechnology. This work aims to study the effect of NaCl, KCl, NH4Cl, CaCl2 or MgCl2 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 than monovalent cations. For diglycine, the results from molecular dynamics simulations correlate well with the salting-in effect with 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. (C) 2020 Elsevier B.V. All rights reserved.
keywords
AMINO-ACIDS; FREE-ENERGY; HOFMEISTER SERIES; FORCE-FIELD; WATER; SALTS; SIMULATION; GLYCINE; THERMODYNAMICS; BACKBONE
subject category
Chemistry; Physics
authors
Perez-Sanchez, G; Santos, YS; Ferreira, O; Coutinho, JAP; Gomes, JRB; Pinho, SP
our authors
Germán Pérez-Sánchez
Junior Researcher
José R. B. Gomes
Principal Researcher
Simão Pedro de Almeida Pinho
CollaboratorGroups
G4 - Renewable Materials and Circular Economy
G6 - Virtual Materials and Artificial Intelligence
acknowledgements
We acknowledge the support of the project AIProcMat@N2020 - Advanced Industrial Processes andMaterials for a Sustainable Northern Region of Portugal 2020, with the reference NORTE-01-0145-FEDER-000006, supported by Norte Portugal Regional Operational Programme (NORTE 2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF); Associate Laboratory LSRE-LCM -UID/EQU/50020/2019 -funded by national funds through FCT/MCTES (PIDDAC), and CIMO-Mountain Research Center, UIDB/00690/2020. This work received also funds from the Fundacao para a Ciencia e a Tecnologia (FCT) through project CICECO (POCI-01-0145-FEDER-007679 and UID/CTM/50011/2020), and Programa Investigador FCT, financed by national funds through the FCT/MEC and co-financed by FEDER under the PT2020 Partnership Agreement.