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The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studies

2020Journal article Open access
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dc.contributor.authorPérez-Sánchez, Germán
dc.contributor.authorSantos, Yoselyn Maria da Silva dos
dc.contributor.authorFerreira, Olga
dc.contributor.authorCoutinho, João A.P.
dc.contributor.authorGomes, José R.B.
dc.contributor.authorPinho, Simão
dc.date.accessioned2018-02-19T10:00:00Z
dc.date.accessioned2020-06-22T10:18:11Z
dc.date.available2018-01-19T10:00:00Z
dc.date.available2020-06-22T10:18:11Z
dc.date.issued2020
dc.description.abstractThe 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.
dc.description.sponsorshipWe 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 Fundação para a Ciência 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.
dc.description.versioninfo:eu-repo/semantics/publishedVersionen_EN
dc.identifier.citationPérez-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. 1-8en_EN
dc.identifier.doi10.1016/j.molliq.2020.113044en_EN
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/10198/20870
dc.language.isoeng
dc.peerreviewedyesen_EN
dc.relationCICECO-Aveiro Institute of Materials
dc.subjectExperimentalen_EN
dc.subjectGlycine derivativesen_EN
dc.subjectMolecular dynamicsen_EN
dc.subjectSalt effectsen_EN
dc.subjectSolubilityen_EN
dc.titleThe cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studiesen_EN
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCICECO-Aveiro Institute of Materials
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50011%2F2020/PT
oaire.fundingStream6817 - DCRRNI ID
person.familyNameFerreira
person.familyNamePinho
person.givenNameOlga
person.givenNameSimão
person.identifier810882
person.identifier.ciencia-id9F1D-C75A-4A54
person.identifier.ciencia-id481D-73AD-8D0F
person.identifier.orcid0000-0001-8414-3479
person.identifier.orcid0000-0002-9211-857X
person.identifier.ridM-4567-2013
person.identifier.ridD-4148-2013
person.identifier.scopus-author-id57203083219
person.identifier.scopus-author-id7003570175
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccessen_EN
rcaap.typearticleen_EN
relation.isAuthorOfPublication59e0c608-0c21-4191-af5e-529d21970399
relation.isAuthorOfPublication8ef7789a-34f3-4915-a666-4efe26272a30
relation.isAuthorOfPublication.latestForDiscovery8ef7789a-34f3-4915-a666-4efe26272a30
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relation.isProjectOfPublication.latestForDiscovery69d98fe9-8fdc-4676-a99e-70bb9e61f8ae

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