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                <text>&lt;strong&gt;Insecticidal activity of microencapsulated Schinus molle essential oil.&lt;/strong&gt;</text>
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                <text>Microencapsulation of the Schinus molle Rev L. (Anacardiaceae) leaves essential oil (EO) has been employed to control the release of active ingredients, protecting them from the external environment, with the concurrent improvement of its insecticidal potential on Haematobia irritans. Four microcapsule formulations (EEO1 to EEO4) of S. molle EO were prepared by spray-drying, using a mini spray dryer and gum Arabic/maltodextrin (AG/MDX) as the carrier in different proportions, at a ratio of 4:1 (MDX/AG:EO). Encapsulation efficiency (EE: 96&amp;ndash;100%), powder morphology and particle size distribution were analyzed as responses. An interesting correlation was found between EO free and microcapsules (EEO) in the preliminary and comparative studies of stability (at 45 &amp;deg;C) and in the insecticide activity on H. irritans. In fact, a very slow liberation profile of the microencapsulated EO (EEO4) was observed over a period of 366 h (71% of EO retention), as well as a slower time-dependent insecticide effect (32 and 73% of dead flies at 2 and 4 h of exposure time) compared to the free EO (96% of dead flies at 2 h).</text>
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                <text>Industrial Crops and Products v. 53, 2014. -- p. 209-216</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya&lt;/strong&gt; protege el derecho de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes&lt;/p&gt;&#13;
&lt;p&gt;(LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>&lt;strong&gt;Insecticidal properties of annonaceous acetogenins and their analogues : Interaction with lipid membranes&lt;/strong&gt;</text>
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                <text>INSECTICIDAS</text>
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                <text>The interactions were studied by FTIR and DSC of the terminal lactone of annonaceous acetogenins (ACGs) and synthetic analogues, such as THF, with POPC bilayers, as well as the toxic effect produced by these compounds on Spodoptera frugiperda larvae. The aim of this work was to find a relationship between ACG insecticidal properties and the specific sites of interaction with lipid membranes. ACGs interact to different extents with the phosphate of lipid membranes and differences in the antisymmetric stretching of the phosphate groups were found in the presence of water that indicate water loss and further hydrogen bonding.The ACG tested produced more than 70% larval mortality. Rolliniastatin-1 (3) proved to have the most toxic effects (100%) on early larval instars when incorporated in the larval diet at a dose of 100 &amp;mu;g per g of diet. Additionally, it produced a significant decrease in growth rate (GR) and consumption index (CI), and reduced the efficiency with which larvae converted ingested food into biomass (ECI). The destabilization that occurs in the membrane due to dehydration around the phosphate groups caused by interaction with ACGs and their synthetic analogues would account for ACGs&amp;rsquo; insecticidal action</text>
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                <text>Natural Product Communications v. 7, no. 9, 2012. -- p. 12115-1218</text>
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                <text>&lt;p&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya&lt;/strong&gt; protege el derecho de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes&lt;/p&gt;&#13;
&lt;p&gt;(LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;&#13;
&lt;p&gt;&amp;nbsp;&lt;/p&gt;&#13;
&lt;p&gt;&amp;nbsp;&lt;/p&gt;</text>
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                <text>In order to get insight into the trypanocidal mechanism of action of a series of 5-nitrofuryl containing hiosemicarbazones some studies related to their bioreduction were performed. Electron spin resonance spectra of radicals generated in T. cruzi by compounds bioreduction were analyzed. Three different patterns of ESR signals were observed for the different assayed compounds. These results were in agreement with the changes in the T. cruzi-oxygen uptake promoted by these compounds. On the other hand, free-radical scavenger properties, measured as oxygen radical absorbance capacity (ORAC), did not seem to correlate with the trypanocidal activity. - See more at: http://www.eurekaselect.com/82066/article#sthash.1M00SU24.dpuf</text>
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                <text>Medicinal Chemistry v. 4, no. 1, 2008. -- p. 11-17</text>
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                <text>&lt;strong&gt;Insight into the protonation and K (I) -interaction of the inositol 1,2,3-trisphosphate as provided by 31P NMR and theoretical calculations&lt;/strong&gt;</text>
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                <text>Animal cells contain a pool of inositol phosphates whose biological function is still under current investigation. Ins(1,2,3)P3 is probably an important safe chelator of iron cations not strongly bound to proteins. In order to clarify its biological functions, Ins(1,2,3)P3 chemistry under physiological conditions must be completely elucidated. The protonation and complexation behaviour of Ins(1,2,3)P3 has been recently studied under these conditions by potentiometry. Under simulated physiological conditions it forms the protonated species H2L4� and H3L3�. The presence of high concentrations of potassium in intracellular compartments causes the formation of two predominant Ins(1,2,3)P3 complexes: [K(HL)]4� and [K(H2L)]3�, in the absence of iron. In this work we expand part of this macroscopic knowledge to the inframolecular level, by 31P NMR measurements and focusing on the protonation and complexation of this biologically relevant molecule to potassium. We complete this study with theoretical calculations which lead us to predict the geometries of every form of the ligand and their relative stabilities. The influence of the ring conformation in protonated and complexed forms is also discussed.</text>
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                <text>&lt;p align="LEFT"&gt;&amp;nbsp;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya&lt;/strong&gt; protege el derecho de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes&lt;/p&gt;&#13;
&lt;p&gt;(LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p style="margin-bottom: 0cm;"&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>This study compares the performance of Hanseniaspora vineae (Hv) under mixed culture fermentation with Saccharomyces cerevisiae, with a conventional control (Sc) for the production of base wine. Hv exhibited fermentation kinetics comparable to controls when its nutritional requirements were satisfied. Volatile acidity in Hv from one batch was significantly lower (&amp;ndash;0.3 g/L) compared to the controls, while in the other two batches the levels were equal. Interestingly, Hv trials showed a significant degradation of malic acid (&amp;ndash;0.9 g/L on average) without variations of pH. Even though the matrix influenced the volatile composition, the characteristic features of H. vineae remained intact, with 24-fold higher levels of 2-phenylethyl acetate. There was no higher production of 2-aminoacetophenone, albeit tryptophan (known as a 2-aminoacetophenone precursor) is a preferred amino acid for H. vineae. Results suggest the potential of H. vineae to produce base wine with a broad spectrum of aroma compounds that increase flavor complexity, if obtained from nutrient-balanced grape musts.</text>
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                <text>Transforming lignocellulosic biomass into C5 and C6 sugars suitable to produce biofuels, building blocks, and high-value-added&lt;br /&gt;compounds is a key aspect of sustainable strategies and is central to the biorefinery concept. Xylan is found acetylated and bound&lt;br /&gt;to cellulose and lignin forming an insoluble complex in nature, and its degradation involves a collection of enzymes acting&lt;br /&gt;together. To gain a better understanding of this process, the present study focuses on the elucidation of the main products&lt;br /&gt;resulting from the hydrolysis of delignified Eucalyptus dunnii bark by an enzymatic extract from Pseudozyma sp. with xylanase&lt;br /&gt;and acetylxylan esterase activities but no cellulase activity. Scanning electronmicroscopy (SEM) studies of the insoluble fraction&lt;br /&gt;after hydrolysis revealed cracking on the surface of the material. The enzymatic activity of the crude yeast extract was evidenced&lt;br /&gt;by TLC and HPLC analysis of the hydrolysate, which allowed us to detect xylose, acetylxylobiose, and acetic acid. Finally, the&lt;br /&gt;principal low molecular weight products obtained from this process were characterized by nuclear magnetic resonance (NMR)&lt;br /&gt;spectroscopy as xylose and 3-O-acetylxylobiose. Based on these spectroscopic and chromatographic results, it was possible to&lt;br /&gt;estimate a 4:1 ratio of xylose to 3-O-acetylxylobiose. These results highlight the importance of using an enzymatic system for&lt;br /&gt;effective xylan degradation.</text>
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&lt;p&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;&#13;
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&lt;p&gt;&lt;strong&gt;ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>&lt;p&gt;In this work we present the synthesis of nanoscale heterostructures comprising sodium titanate nanotubes&lt;br /&gt;Na2Ti2O5&amp;middot;H2O (NaNT) decorated with CuInS2 (CIS) quantum dots with different sizes and weight fractions. Our study focused on the structural, microstructural, electrical and optical characterization of the nanoscale heterostructure by means of high-resolution transmission electron microscopy, atomic force microscopy, grazing incidence small angle X-ray scattering, confocal Raman microscopy, UV&amp;ndash;Vis and impedance spectroscopy analyses. In most cases, these nanoscale heterostructures exhibited considerable enhancement on the electrical conductivity explained in terms of efficient interconnections between the titanate nanotubes and CIS quantum dots. UV&amp;ndash;Vis spectroscopy characterization showed a decrease in the optical band gap in comparison to the pure&lt;br /&gt;NaNT from 3.68 to 3.45 eV. Impedance spectroscopy analysis confirmed the efficient electrical interconnections between titanate nanotubes, yielding not only to a decrease in the titanate junction resistance but also to an apparent decrease in the junction barrier voltage. All these features could postulate these nanoscale heterostructures as good candidates as photoelectrodes in solar cell applications.&lt;/p&gt;</text>
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&lt;p&gt;&lt;span&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt;&amp;nbsp;- La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/span&gt;&lt;/p&gt;</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya&lt;/strong&gt; protege el derecho de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes&lt;/p&gt;&#13;
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&lt;p style="margin-bottom: 0cm;"&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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&lt;p&gt;&lt;a href="http://riquim.fq.edu.uy/items/show/210"&gt;CAPITULO 2: Breve rese&amp;ntilde;a hist&amp;oacute;rica y estad&amp;iacute;stica (Parte I)&lt;/a&gt;&lt;/p&gt;&#13;
&lt;p&gt;&lt;a href="http://riquim.fq.edu.uy/items/show/id/211"&gt;CAPITULO 2: Breve rese&amp;ntilde;a hist&amp;oacute;rica y estad&amp;iacute;stica (Parte II)&lt;/a&gt;&lt;/p&gt;</text>
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                <text>Despite being the subject of intensive research, tuberculosis, caused by &lt;em&gt;Mycobacterium tuberculosis&lt;/em&gt;, remains at present the leading cause of death from an infectious agent. Secreted and cell wall proteins interact with the host and play important roles in pathogenicity. These proteins are explored as candidate diagnostic markers, potential drug targets or vaccine antigens, and more recently special attention is being given to the role of their post-translational modifications. With the purpose of contributing to the proteomic and glycoproteomic characterization of this important pathogen, we performed a shotgun analysis of culture filtrate proteins of &lt;em&gt;M&lt;/em&gt;. &lt;em&gt;tuberculosis&lt;/em&gt; based on a liquid nano-HPLC tandem mass spectrometry and a label-free spectral counting normalization approach for protein quantification. We identified 1314 &lt;em&gt;M&lt;/em&gt;. &lt;em&gt;tuberculosis&lt;/em&gt; proteins in culture filtrate and found that the most abundant proteins belong to the extracellular region or cell wall compartment, and that the functional categories with higher protein abundance factor were virulence, detoxification and adaptation, and cell wall and cell processes. We could identify a group of proteins consistently detected in previous studies, most of which were highly abundant proteins. In culture filtrate, 140 proteins were predicted to contain one of the three types of bacterial N-terminal signal peptides. Besides, various proteins belonging to the ESX secretion systems, and to the PE and PPE families, secreted by the type VII secretion system using nonclassical secretion signals, were also identified. O-glycosylation was identified in 46 proteins, many of them lipoproteins and cell wall associated proteins. Finally, we provide proteomic evidence for 33 novel O-glycosylated proteins, aiding to the glycoproteomic characterization of relevant antigenic membrane and exported proteins. These findings are expected to collaborate with the research on pathogen derived biomarkers, virulence factors and vaccine candidates, and to provide clues to the understanding of the pathogenesis and survival strategies adopted by &lt;em&gt;M&lt;/em&gt;. &lt;em&gt;tuberculosis&lt;/em&gt;.</text>
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                <text>Plos One. v. 15, no.3, 2020. -- p.1-23.--e221837</text>
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                <text>&lt;p&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt; (Por favor lea este aviso antes de abrir los documentos u objetos)&lt;strong&gt; La legislaci&amp;oacute;n uruguaya protege el derecho de autor &lt;/strong&gt;sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006) ADVERTENCIA - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>&lt;strong&gt;Interacci&amp;oacute;n de amilasas con ligandos inmovilizados&lt;/strong&gt;</text>
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                <text>Se analiz&amp;oacute; el comportamiento de amilasas de origen vegetal, fungico y bacteriano asi como de una a-amilasa pancreatica y una amiloglucosidasa frente a adsorbentes para cromatografia de afinidad. De acuerdo con el comportamiento de las diferentes amilasas analizaqas frente a adsorbentes hidrof6bicos, fue posible establecer una escala de hidrofobicidad de las mismas. Por otro lado. 10s resultados obtenidos demuestran c1aramente que diferentes mecanismos gobiernan 10s procesos de interacci6n tiofilica e hidrof6bica . Se observ6 asimismo que la adsorci6n a ligandos aromaticos pod ria ser&amp;middot; debida a diferentes mecanismos de interacci6n, 10s cuales a su vez. son "dirigidos" tanto por las condiciones en que se desarrolla el proceso cromatografico, como por las caracteristicas estructurales de la enzlma en analisis.</text>
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                <text>&lt;p&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya protege el derecho&lt;/strong&gt; de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>The addition of primary, secondary, and tertiary alkyl radicals to single wall carbon nanotubes (SWCNTs) was studied by means of dispersion corrected density functional theory. The PBE, B97-D, M06-L, and M06-2X functionals were used. Consideration of Van der Waals interactions is essential to obtain accurate addition energies. In effect, the enthalpy changes at 298 K, for the addition of methyl, ethyl, isopropyl, and tert-butyl radicals onto a (5,5) SWCNT are: �25.7, �25.1, �22.4, and �16.6 kcal/mol, at the M06-2X level, respectively, whereas at PBE/6-31G* level they are significantly lower: �25.0, �19.0, �16.7, and �5.0 kcal/mol respectively. Although the binding energies are small, the attached alkyl radicals are expected to be stable because of the large desorption barriers. The importance of nonbonded interactions was more noticeable as we moved from primary to tertiary alkyl radicals. Indeed, for the tert-butyl radical, physisorption onto the (11,0) SWCNT is preferred rather than chemisorption. The bond dissociation energies determined for alkyl radicals and SWCNT follow the trend suggested by the consideration of radical stabilization energies. However, they are in disagreement with some degrees of functionalization observed in recent experiments. This discrepancy would stem from the fact that for some HiPco nanotubes, nonbonded interactions with alkyl radicals are stronger than covalent bonds.</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
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&lt;p&gt;&amp;nbsp;&lt;/p&gt;&#13;
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                <text>A theoretical docking study was conducted on a sample of previously reported nitrofuran derivatives, at the binding sites of Trypanosoma cruzi trypanothione reductase (TR) and human erythrocyte glutathione reductase (GR), in order to examine interaction energies (affinities) towards the parasite enzyme and check for selectivity with respect to the human counterpart. A large proportion of nitrofurans were previously shown to be TR inhibitors and some of them have in vitro trypanocidal action as well. The analysis of data collected from the docking procedure was undertaken both from the numeric and graphical standpoints, including the comparison of force field energies, molecular contacts and spatial location of the different orientations that ligands acquired at the binding sites. The results clearly suggest that nitrofurans are not able to selectively bind at the active site of the parasite TR, attaining even larger interaction energies at GR active site. The reason for inhibitor specificity is two-fold: (a) the nitrofuran group acts as a strong electrostatic anchor in GR; (b) the compounds form more stable complexes when binding at the non-selective dimmer interface. Therefore, these two aspects should be specially considered when seeking good candidates for leaders in regards the development of drugs with selective inhibition of TR.</text>
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                <text>&lt;strong&gt;Interaction of myo-inositol hexakisphosphate with alkali and alkaline earth metal ions : spectroscopic, potentiometric and theoretical studies&lt;/strong&gt;</text>
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                <text>myo-Inositol hexakisphosphate (InsP6) interacts strongly with cations, forming soluble complexes and solids, both of which are biologically relevant. We have recently reported advances in this area, showing the importance of the interaction with Mg2+ and Ca2+. We now extend the data to Sr2+ and Ba2+, which behaved similarly to Mg2+ and Ca2+, but giving even less soluble systems. We also describe the interactions with Li+, Na+, K+, Mg2+, Ca2+, Sr2+, and Ba2+ in a non-interacting medium: these depended strongly on cation charge but only weakly on ionic radius within each series. In addition, we probed structural aspects of InsP6 compounds with alkaline earth cations, by means of IR and Raman spectroscopy of the solids and computational calculations on the 1:1 complexes of Mg2+. Both approaches suggested direct and multidentate phosphate-metal coordination. In [Mg(H2L)(H2O)3]8&amp;minus;, three oxygen atoms from two phosphate groups and three water molecules were predicted to form a roughly octahedral coordination shell; alternate or vicinal phosphate groups were predicted to chelate Mg2+ depending on whether InsP6 is in the 5-axial/1-equatorial or the 1-axial/5-equatorial conformation, respectively.</text>
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                <text>Journal of Molecular Structure v. 874, no. 1-3, 2008. -- p.77-88</text>
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                <text>Within all the eukaryotic cells myo-inositol phosphates (InsPs) are an important group of biomolecules that are potentially related to signaling functions. The most abundant member of this family in nature is InsP6 (phytate, L(12-) in its fully deprotonated form). The complicated chemical behavior of this molecule demands a great effort to understand its function in the cell medium. In this work we follow our earlier studies on the interaction of InsP6 with metal cations by inclusion of polyamines (both biogenic and synthetic) as potential agents to produce stable adducts. The stability constants of InsP6-amine adducts and the relevant thermodynamic parameters &amp;Delta;G&amp;deg;, &amp;Delta;H&amp;deg;, and &amp;Delta;S&amp;deg; were determined at 37.0 &amp;deg;C and 0.15 M ionic strength by means of potentiometric titrations and isothermal titration calorimetry (ITC). The biogenic amines studied were 1,4-diaminobutane (putrescine, put), 1,5-diaminopentane (cadaverine, cad), N-(3-aminopropyl)-1,4-diaminobutane (spermidine, spd), N,N'-bis(3-aminopropyl)-1,4-diaminobutane (spermine, spm), and 1-(4-aminobutyl)guanidine (agmatine, agm), while the synthetic models of longer polyamines were 1,19-dimethyl-1,4,7,10,13,16,19-heptaazanonadecane (Me2hexaen), 1,22-dimethyl-1,4,7,10,13,16,19,22-octaazadocosane (Me2heptaen), 1,25-dimethyl-1,4,7,10,13,16,19,22,25-nonaazapentacosane (Me2octaen) and N,N'-bis(3-aminopropyl)-1,3-propanediamine (3,3,3-tet). With the aid of molecular modeling, we also studied the structural aspects of molecular recognition in operation. The final result is a balance between many parameters including charge of the species, flexibility of the amines, H-bonds in the adduct, and desolvation processes.</text>
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                <text>Organic and Biomolecular Chemistry v. 13, no. 27, 2015. -- p. 7500-7512</text>
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                  <text>Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.</text>
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                  <text>Departamento de Documentación y Biblioteca</text>
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                  <text>RIQUIM</text>
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            <name>Title</name>
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                <text>&lt;strong&gt;Interaction of simple ions with water: theoretical models for the study of ion hydration&lt;/strong&gt;</text>
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                <text>AGUA</text>
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                <text>QU&amp;Iacute;MICA-ENSE&amp;Ntilde;ANZA</text>
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                <text>BIBLIOGRAFIA NACIONAL QU&amp;Iacute;MICA</text>
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                <text>2009</text>
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                <text>Molecular modeling is becoming a common component of inorganic chemistry courses. This usage is a consequence of the growing inclusion of computational techniques in all research fields. Some articles have appeared in this Journal that present molecular modeling exercises designed to show the bonding and acid&amp;ndash;base properties of compounds (1&amp;ndash;3). We devised a computational experiment to examine the hydration of simple cations and show the geometrical and thermochemical parameters of the hydrated ions. Most undergraduate students have only a limited exposure to the application of molecular modeling to inorganic chemistry problems. This exercise offers a good first approach to the theoretical study of interesting systems. The exercise is divided in two parts. In the first part, a structural study is performed for the species Mn+(H2O) where M = Li, Na, K, Be, Mg, Ca and n = 1 or 2. The influence of the charge and size of the cation on the M&amp;minus;O equilibrium distance is discussed, as well as the distortions on the water molecule caused by the cation. In the second part, the &amp;Delta;hydH298&amp;deg; for the hydration reaction of the six metals is calculated. Finally, the performance of the different computational models is discussed.</text>
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                <text>&lt;a title="Curr&amp;iacute;culum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=fd97168d9e8b7d3f82474969b5b78453" target="_blank"&gt;&lt;strong&gt;Gancheff, Jorge S&lt;/strong&gt;&lt;/a&gt;</text>
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                <text>&lt;a title="Curr&amp;iacute;culum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=6f16399c452f7b13f8a01a148cb38e12" target="_blank"&gt;&lt;strong&gt;Kremer, Carlos&lt;/strong&gt;&lt;/a&gt;</text>
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                <text>&lt;a title="Curr&amp;iacute;culum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=40f23b501897bd535c01b6602f1ea346" target="_blank"&gt;&lt;strong&gt;Ventura, Oscar N&lt;/strong&gt;&lt;/a&gt;</text>
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                <text>Journal of Chemical Education v. 86, no. 12, 2009. -- p.1403-1407</text>
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                <text>ACS</text>
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                <text>2009</text>
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              <elementText elementTextId="441902">
                <text>Informaci&amp;oacute;n sobre Derechos de Autor (Por favor lea este aviso antes de abrir los documentos u objetos) La legislaci&amp;oacute;n uruguaya protege el derecho de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006) ADVERTENCIA - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.</text>
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              <elementText elementTextId="441905">
                <text>DOI: 10.1021/ed086p1403</text>
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