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Search Results: 1 - 10 of 31795 matches for " Juan Frau "
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Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation  [PDF]
Juan Frau, Daniel Glossman-Mitnik
Computational Chemistry (CC) , 2017, DOI: 10.4236/cc.2017.52006
Abstract: Non-enzymatic glycation of proteins has been implicated as an important cause of the complications associated with diabetes and Alzheimer disease. It is well known that glycation involves the reactivity of, primarily, the ε-amino group of the lysines present in the protein. The immediate chemical environment of an amino group modulates the glycation reaction. In this work, several model helical peptides for protein glycation has been studied by resorting to QM:MM calculations through the ONIOM methodology. Some Conceptual DFT descriptors have been calculated that allowed the comparison of the chemical reactivity between the different model peptides in terms of the position of the Lys group and other spatially proximate amino acid residues.
Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors  [PDF]
Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik
Computational Molecular Bioscience (CMB) , 2018, DOI: 10.4236/cmb.2018.82004
Abstract: This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the Solvation Model based on Density (SMD) for the computation of the structure, molecular properties and chemical reactivity of the M8 intermediate melanoidin pigment. The preference of the active sites pertinent to radical, nucleophilic and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed Dual Descriptor. This study showed that the MN12SX density functional is the most suitable one for predicting the chemical reactivity of this system.
Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter  [PDF]
Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik
Computational Molecular Bioscience (CMB) , 2019, DOI: 10.4236/cmb.2019.91002
Abstract: The SMD solvation model (Solvation Model based on the Density) and eight density functionals, CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD, were assessed in link with the Def2TZVP basis set for the calculation of the structure of the Leu-Enkephalin Opioid Peptide Neurotransmitter as well as their molecular properties. Through the Conceptual Density Functional Theory (CDFT), the entire chemical descriptors for the system were calculated. The active regions of the molecules necessary for electrophilic, nucleophilic and radical attacks were chosen through linking them with the corresponding Fukui functions. Furthermore, the prediction of the pKa value for the peptide is done with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which comprises of a useful knowledge for the development of drugs for preventing Alzheimer, Diabetes and Parkinson diseases. Lastly, the bioactivity scores for the studied peptides are predicted via various methodologies.
La intervención estatal en las actividades vitícolas en la Provincia de San Juan para 1982: Ley provincial de promoción al fraccionamiento de vinos en origen Nº 5.107
Frau,Silvana;
Universum (Talca) , 2006, DOI: 10.4067/S0718-23762006000200013
Abstract: in 1982 the argentinian vinicultural sector was passing by a speedy crisis of vinic overproduction. the state, as regulatory authority, ratifies some laws destinated to regulate the activities of sector. the national state leaded through the national viticulture institute, in charge of instruct to the vinicultural sector about the bottlement in origin and its beneficts. the provintial state, by its hand, creates a commission in charge of write a law's project about the fractionment in origin, integrated by chambers, federations, government, secretaries and entailed associations witch the viticulture directly. among the advantages offered by the provintial state to the adhered wine vaults are taken into consideration the decrease of energetic rates, impositive descharge, substancial discounts in the utilization of current water and long time credits for bottler in origin, more over the grant of state's landed property for the establishment of fractionment plants, speculating with the arrival of big industrial plants that would employ to a big amount of handworker that was found unemployed in this moment
La intervención estatal en las actividades vitícolas en la Provincia de San Juan para 1982: Ley provincial de promoción al fraccionamiento de vinos en origen No 5.107
Silvana Frau
Universum : Revista de Humanidades y Ciencias Sociales , 2006,
Abstract: En 1982 el sector vitivinícola argentino vivía una profunda crisis de sobreproducción vínica. El Estado, como ente regulador, sanciona una serie de leyes destinadas a regular las actividades del sector, aplicadas a través del Instituto Nacional de Vitivinicultura, encargado de instruir al sector vitivinícola sobre el envasamiento en origen y sus beneficios. El Estado Provincial, por su parte, crea una Comisión encargada de redactar un proyecto de ley sobre el Fraccionamiento en origen, integrada por cámaras, federaciones, secretarías de gobierno y asociaciones vinculadas directamente con la vitivinicultura. Entre las ventajas brindadas por el Estado provincial a las Bodegas adheridas se cuenta la reducción de tarifas energéticas, desgravación impositiva, descuentos sustanciales en utilización de agua corriente y créditos a largo plazo para los envasadores en origen, más el otorgamiento de predios de propiedad del Estado para el asentamiento de plantas de fraccionamiento, especulando así con la llegada de grandes instalaciones industriales que ocuparían a gran cantidad de mano de obra que se encontraba desocupada en ese momento In 1982 the argentinian vinicultural sector was passing by a speedy crisis of vinic overproduction. The State, as regulatory authority, ratifies some laws destinated to regulate the activities of sector. The National State leaded through the National Viticulture Institute, in charge of instruct to the vinicultural sector about the bottlement in origin and its beneficts. The Provintial State, by its hand, creates a commission in charge of write a law's project about the fractionment in origin, integrated by chambers, federations, government, secretaries and entailed associations witch the viticulture directly. Among the advantages offered by the Provintial State to the adhered wine vaults are taken into consideration the decrease of energetic rates, impositive descharge, substancial discounts in the utilization of current water and long time credits for bottler in origin, more over the grant of State's landed property for the establishment of fractionment plants, speculating with the arrival of big industrial plants that would employ to a big amount of handworker that was found unemployed in this moment
Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone  [PDF]
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
Computational Molecular Bioscience (CMB) , 2019, DOI: 10.4236/cmb.2019.92004
Abstract: Five density functionals, CAM-B3LYP, LC-ωPBE, MN12SX, N12SX and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular and chemical reactivity properties of the Cholecystokinin peptide hormone (CCK-8) in the presence of water. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The potential bioavailability and druggability as well as the bioactivity scoresfor CCK-8 were predicted through different methodologies already reported in the literature which have been previously validated during the study of different peptidic systems. The conclusion was that the CCK-8 peptide will be moderately bioactive regarding all the interactions.
Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory  [PDF]
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
Computational Molecular Bioscience (CMB) , 2019, DOI: 10.4236/cmb.2019.94008
Abstract: This study involved the assessment of the MNI2SX/Def2TZVP/H2O model chemistry to enhance the understanding of the structural composition of the marine peptide Hemiasterlin and its derivatives A and B used in cancer treatment. The Conceptual Density Functional theory was used in the calculation of molecular properties of the system chemical descriptors during the study. Integration of the active molecular regions into their respective Fukui functions was used in the selection of electrophilic and nucleophilic attacks. Additionally, the proposed correlation between global hardness and the pKa was used as the basis of deriving accurate predictions for the pKa values while a homology technique was used in the prediction of bioactivity and bioavailability scores of the peptides under investigation.
Editorial
Frau C. Buck
Active and Passive Electronic Components , 1978, DOI: 10.1155/apec.5.1
Abstract:
Editorial
Frau C. Buck
Active and Passive Electronic Components , 1977, DOI: 10.1155/apec.4.115
Abstract:
Transliteracy as the New Research Horizon for Media and Information Literacy
Divina Frau-Meigs
Medijske Studije , 2012,
Abstract: Media and information literacy is a concept that is valid yet at the same time obsolete. It refers back to the modernist era, with its very specific linear view of media. In the cyberist era, characterized by the primacy of online exchanges over offline exchanges, the rise of user-aggregated contents and an increase in strategies between broadcast media and broadband media, literate activities are morecomplicated and so are the relevant competences expected of users and learners. This article considers the notion of ‘transliteracy’ as a means to harness the potential advantages and mitigate the risks of the so-called ‘Information society’. The new context for media and information literacy is first examined, then a tentative definition of transliteracy is proposed. Lastly, the research questions and areas of exploration are passed in review along with a few proposals.
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