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dc.contributor.author
Petelski, Andre Nicolai  
dc.contributor.author
Pamies, Silvana Carina  
dc.contributor.author
Benitez, Elisa Ines  
dc.contributor.author
Lataza Rovaletti, María Mercedes  
dc.contributor.author
Sosa, Gladis Laura  
dc.date.available
2018-10-31T15:16:05Z  
dc.date.issued
2017-07  
dc.identifier.citation
Petelski, Andre Nicolai; Pamies, Silvana Carina; Benitez, Elisa Ines; Lataza Rovaletti, María Mercedes; Sosa, Gladis Laura; Molecular Insights into Protein-Polyphenols Aggregation: A Dynamic and Topological Description; Wiley Blackwell Publishing, Inc; Chemistry Select; 2; 20; 7-2017; 5608-5615  
dc.identifier.issn
2365-6549  
dc.identifier.uri
http://hdl.handle.net/11336/63369  
dc.description.abstract
Protein-polyphenols interactions are of greatest interest in several fields like food technology and leather industry. Also, it is thought that these interactions are responsible for the undesired phenomenon of colloidal turbidity. However, there is sparse information about the molecular implications leading to this phenomenon. In this study, Molecular Dynamic (MD) simulations in conjunction with the analysis of the topology of the electron density are used to study protein/polyphenol interactions in a model system which consists of a ternary mixture of water, the flavonoids Catechin and Procianidin B3 and proline pentapeptides. After 50 ns of simulation, root mean square deviation, root mean square fluctuation and number of hydrogen bonds were calculated. Information about the intermolecular interactions that drive the assembly of colloidal complexes has been obtained by the analysis of the electron charge density. Results show the formation of a stable adduct, with a very complex network of conventional and non-conventional hydrogen bonds. This study has also shown the significance of C-H⋅⋅⋅O and C-H⋅⋅⋅π interactions in the phenomenon of colloidal turbidity.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Wiley Blackwell Publishing, Inc  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Aggregation  
dc.subject
Computational Chemistry  
dc.subject
Hydrogen Bonds  
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Molecular Dynamics  
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Qtaim  
dc.subject.classification
Otras Ciencias Químicas  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Molecular Insights into Protein-Polyphenols Aggregation: A Dynamic and Topological Description  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-10-23T20:51:24Z  
dc.journal.volume
2  
dc.journal.number
20  
dc.journal.pagination
5608-5615  
dc.journal.pais
Alemania  
dc.journal.ciudad
Weinheim  
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; Argentina  
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: Benitez, Elisa Ines. 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: Lataza Rovaletti, María Mercedes. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; 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  
dc.journal.title
Chemistry Select  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201700726  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1002/slct.201700726