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dc.contributor.author
Pamies, Silvana Carina
dc.contributor.author
Petelski, Andre Nicolai
dc.contributor.author
Castro, Eduardo Alberto
dc.contributor.author
Sosa, Gladis Laura
dc.date.available
2018-03-26T15:13:53Z
dc.date.issued
2017-08
dc.identifier.citation
Pamies, Silvana Carina; Petelski, Andre Nicolai; Castro, Eduardo Alberto; Sosa, Gladis Laura; Static and Dynamic Study of Disaccharides Trehalose, Maltose and Sucrose; Springer/Plenum Publishers; Structural Chemistry; 28; 4; 8-2017; 911-924
dc.identifier.issn
1040-0400
dc.identifier.uri
http://hdl.handle.net/11336/39896
dc.description.abstract
In this work, electronic structure calculations and Molecular Dynamics (MD) simulations were performed in order to carry out a static and dynamic study of disaccharides, trehalose, sucrose and maltose. These three disaccharides share the same chemical formula and the same number of OH groups; however, it has been widely shown that trehalose has a superior ability to protect biological structures. In order to contribute to the understanding of the factors that determine this ability of trehalose, in this work a comparative study of the three disaccharides in gas phase and dilute aqueous solution is performed. A detailed analysis of hydrogen bonds (HBs) was carried out using Quantum Theory of Atoms In Molecules (QTAIM) on wave functions obtained at B3LYP/6-311++G** level. Besides, stereoelectronic effects were examined by Natural Bond Orbital (NBO) analysis. In addition, the intra- and intermolecular HB interactions in MD runs of infinitely dilute aqueous solution of sugars have been monitored. Results show that the three disaccharides form a significant number of HBs of C-H∙∙∙O type, mainly in trehalose. An intermolecular bond of this type determines the conformational rigidity of trehalose in solution which contributes to stabilize a clam shell conformation as the one observed in the crystal. In this disaccharide, hydrogen bonds are more labile, showing a quickly exchange of the water molecules that form these HBs. This fact slows down ice formation and could be the explanation for trehalose capabilities as a cryoprotectant.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer/Plenum Publishers
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ANOMERIC EFFECT
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BIOPROTECTION
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DISACCHARIDES
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MOLECULAR DYNAMICS
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QTAIM
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Otras Ciencias Químicas
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Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Static and Dynamic Study of Disaccharides Trehalose, Maltose and Sucrose
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-03-22T15:53:05Z
dc.journal.volume
28
dc.journal.number
4
dc.journal.pagination
911-924
dc.journal.pais
Estados Unidos
dc.journal.ciudad
New York
dc.description.fil
Fil: Pamies, Silvana Carina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina
dc.description.fil
Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.description.fil
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Sosa, Gladis Laura. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.journal.title
Structural Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s11224-016-0896-5
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs11224-016-0896-5
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