Bibliographies thématiques / Functional molecules

Littérature scientifique sur le sujet « Functional molecules »

Auteur : Grafiati
Publié le 18 mai 2024

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Articles de revues sur le sujet "Functional molecules"

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Archut, Andreas, et Fritz Vögtle. « Functional cascade molecules ». Chemical Society Reviews 27, no 4 (1998) : 233. http://dx.doi.org/10.1039/a827233z.

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Mayo, Kevin H. « Heterologous Interactions with Galectins and Chemokines and Their Functional Consequences ». International Journal of Molecular Sciences 24, no 18 (14 septembre 2023) : 14083. http://dx.doi.org/10.3390/ijms241814083.

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Extra- and intra-cellular activity occurs under the direction of numerous inter-molecular interactions, and in any tissue or cell, molecules are densely packed, thus promoting those molecular interactions. Galectins and chemokines, the focus of this review, are small, protein effector molecules that mediate various cellular functions—in particular, cell adhesion and migration—as well as cell signaling/activation. In the past, researchers have reported that combinations of these (and other) effector molecules act separately, yet sometimes in concert, but nevertheless physically apart and via their individual cell receptors. This view that each effector molecule functions independently of the other limits our thinking about functional versatility and cooperation, and, in turn, ignores the prospect of physiologically important inter-molecular interactions, especially when both molecules are present or co-expressed in the same cellular environment. This review is focused on such protein-protein interactions with chemokines and galectins, the homo- and hetero-oligomeric structures that they can form, and the functional consequences of those paired interactions.
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Abbaz, Tahar, Amel Bendjeddou et Didier Villemin. « Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method ». International Journal of Advanced Chemistry 6, no 1 (5 juin 2018) : 114. http://dx.doi.org/10.14419/ijac.v6i1.11126.

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In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules.
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Simpson, Jeremy C., et Arwyn T. Jones. « Early endocytic Rabs : functional prediction to functional characterization. » Biochemical Society Symposia 72 (1 janvier 2005) : 99–108. http://dx.doi.org/10.1042/bss0720099.

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Endocytic pathways are highly dynamic gateways for molecules to enter cells. Functionality and specificity is in part controlled by a number of small GTPases called Rabs. In defined cellular locations, Rabs mediate multiple functions in membrane trafficking via their specific interaction with organelle membranes and a host of affector and effector molecules. On endocytic pathways, Rabs have been shown to control the formation of vesicles on the plasma membrane and the downstream delivery of internalized molecules to a number of cellular locations. As numerous Rabs are located to endocytic pathways, an internalized molecule may traverse a number of Rab specific substations or subdomains en route to its final destination. Rabs 5, 21 and 22 have all been localized to the early endocytic pathway and have been shown to share a number of characteristics to merit their segregation into a single functional endocytic group. In this review, we compare experiments that describe similarities and differences in endosome morphology and function that is mediated by their expression in cells.
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Maslehat, Sholeh, Soroush Sardari et Mahboube Ganji Arjenaki. « Frequency and Importance of Six Functional Groups that Play a Role in Drug Discovery ». Biosciences, Biotechnology Research Asia 15, no 3 (27 septembre 2018) : 541–48. http://dx.doi.org/10.13005/bbra/2659.

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Small molecules are composed of chemical functional groups; they are sets of connected atoms or atom groups that determine properties and reactivity of the parent molecule. DrugBank is a rich source of information that containing molecular data about small molecules, their mechanisms, pharmaceutical interaction and targets. In this study, After collecting data of small drug molecules from DrugBank database and classifying them in different categories based on their mechanism of action, the therapeutic properties of the molecules were recorded. Finally, the functional group from the pharmaceutical structures were elucidated and registered for each group. The functional groups were divided into five distinct groups in drug design, and a correlation between identified functional group to pharmaceutical structure were indicated according to the classified functional groups of small molecule and drug categories; then defined their frequency in categories, at high abundant functional group present in categories reported. The most frequent rings were benzene and cyclohexane; the common acid functionality had been acetate (carboxy-); three most repeated saturated heterocyles are piperidine, piperazine and azetidine; among the unsaturated heterocyles, pyridine, imidazole and indole are noticed; This database, that may be guidance for researchers with the aim at designing new drugs.
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Niemeyer, Jochen, et Noel Pairault. « Chiral Mechanically Interlocked Molecules – Applications of Rotaxanes, Catenanes and Molecular Knots in Stereoselective Chemosensing and Catalysis ». Synlett 29, no 06 (26 février 2018) : 689–98. http://dx.doi.org/10.1055/s-0036-1591934.

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Interlocked molecules, such as rotaxanes, catenanes, and molecular knots, offer conceptually new possibilities for the generation of chiral chemosensors and catalysts. Due to the presence of the mechanical or topological bond, interlocked molecules can be used to design functional systems with unprecedented features, such as switchability and deep binding cavities. In addition, classical elements of chirality can be supplemented with mechanical or topological chirality, which have so far only scarcely been employed as sources of chirality for stereoselective applications. This minireview discusses recent examples in this emerging area, showing that the application of chiral interlocked molecules in sensing and catalysis offers many fascinating opportunities for future research.1 Introduction2 Interlocked Molecules with Chiral Subcomponents2.1 Point Chirality2.2 Axial Chirality3 Mechanically Chiral Interlocked Molecules4 Topologically Chiral Interlocked Molecules5 Outlook
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Valášek, Michal, Marcin Lindner et Marcel Mayor. « Rigid multipodal platforms for metal surfaces ». Beilstein Journal of Nanotechnology 7 (8 mars 2016) : 374–405. http://dx.doi.org/10.3762/bjnano.7.34.

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In this review the recent progress in molecular platforms that form rigid and well-defined contact to a metal surface are discussed. Most of the presented examples have at least three anchoring units in order to control the spatial arrangement of the protruding molecular subunit. Another interesting feature is the lateral orientation of these foot structures which, depending on the particular application, is equally important as the spatial arrangement of the molecules. The numerous approaches towards assembling and organizing functional molecules into specific architectures on metal substrates are reviewed here. Particular attention is paid to variations of both, the core structures and the anchoring groups. Furthermore, the analytical methods enabling the investigation of individual molecules as well as monomolecular layers of ordered platform structures are summarized. The presented multipodal platforms bearing several anchoring groups form considerably more stable molecule–metal contacts than corresponding monopodal analogues and exhibit an enlarged separation of the functional molecules due to the increased footprint, as well as restrict tilting of the functional termini with respect to the metal surface. These platforms are thus ideally suited to tune important properties of the molecule–metal interface. On a single-molecule level, several of these platforms enable the control over the arrangement of the protruding rod-type molecular structures (e.g., molecular wires, switches, rotors, sensors) with respect to the surface of the substrate.
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Watve, Milind. « How many functional molecules ? » Resonance 2, no 7 (juillet 1997) : 86–87. http://dx.doi.org/10.1007/bf02838596.

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Barik, Debashis, Geethanjali Anand, Subba Rao Cheekatla et Mintu Porel. « A Novel Class of Functionally Tuneable Star-Shaped Molecules for Interaction with Multiple Proteins ». Organics 4, no 2 (16 mai 2023) : 219–31. http://dx.doi.org/10.3390/org4020018.

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Molecules with tuneable properties are well known for their applications in the material and bio-medical fields; nevertheless, the structural and functional tunability makes them more significant in diverse applications. Herein, we designed and synthesized a novel class of star-shaped molecules via incorporating two important functional groups, i.e., triazole and dithiocarbamate (DTC). The rationale behind selecting these two key functional groups is their diverse applications, e.g., DTC having applications for therapeutics, pesticides, and vulcanizing agents, and triazole having applications for anti-cancer, fungicides, anti-microbials, inhibitors, etc. The structure of the molecules was strategically designed in such a way that their overall structures are the same (central tertiary-amine and peripheral hydroxy groups), except the key functional group (DTC and triazole) in the respective molecules was different. Following synthesis and characterization, the influence of DTC and triazole groups on their bioactivity was compared via interacting with the most abundant proteins present in the blood, including serum albumin, trypsin, haemoglobin, and ribonuclease. From both the experimental and molecular docking studies, it was confirmed that the triazole molecule has a higher binding affinity towards these proteins as compared to the DTC molecule. In summary, two star-shaped DTC- and triazole-based molecules were synthesized and their bioactivity was compared via binding with blood plasma proteins.
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Splitter, Gary A. « Molecular and functional properties of leucocyte surface molecules ». Veterinary Immunology and Immunopathology 35 (février 1993) : 11–15. http://dx.doi.org/10.1016/0165-2427(93)90127-p.

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Thèses sur le sujet "Functional molecules"

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Laming, Gregory John. « Density functional theory for molecules ». Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336907.

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Jenny, Nicolas [Verfasser]. « Synthesis of New Functional Molecules for Molecular Electronics / Nicolas Jenny ». München : Verlag Dr. Hut, 2012. http://d-nb.info/1026652278/34.

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Olaoye, Olufemi Opeyemi. « Density functional calculation of simple molecules ». Thesis, Stellenbosch : Stellenbosch University, 2012. http://hdl.handle.net/10019.1/20345.

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Thesis (MSc)--Stellenbosch University, 2012.
AFRIKAANSE OPSOMMING: Berekeninge met Density Functional Theory (DFT) is ’n nuttige tegniek om die dinamika van molekules op potensiële energievlakke te verstaan. Beginnende met ’n prototipe molekuul formaldimien, wat die kern vorm van die groter fotochromiese molekuul dithizonatophenyl kwik (DPM), word die modellering van die molekuul meer ingewikkeld tot laasgenoemde bestudeer kan word asook sy fotochromiese afgeleides wat vervanging van elektronryk en elektronarm radikale by orto, meta en para posisies van die phenyl ringe insluit. DFT berekeninge word met spektra van Absorpsiespektroskopie met UV en sigbare lig asook tyd opgeloste spektra, verkry dmv femtosekondespektroskopie, vergelyk. In pol^ere aprotiese, pol^ere protiese en nie-pol^ere oplosmiddels, isomeriseer die molekuul om die C=N dubbelbinding. Daar kan tussen die twee isomere onderskei word deur dat die een in oplossing in sy grondtoestand blou en die ander een oranje voorkom. Die isomerisering is’n fotogeinduseerde proses. Die optimering van die molekul^ere struktuur, absorpsiespektra, oplosmiddel-afhanklikheid, en potensiële energievlak metings van die molekuul word bestudeer. Die sterk/swak wisselwerking wat in pol^ere protiese/aprotiese oplosmiddels verskyn word geopenbaar deur die hoe/lae absorpsie van die sekond^ere bande van die molekules. Daar is gevind dat die absorpsiespektra van DPM bathochromies in oplosmiddels met hoë diëlektriese konstantes is. Vir die potensiële energievlak berekeninge van die grondtoestand word rigiede en ontspanne metodes gebruik waar laasgenoemde met gebroke simmetrie berekeninge verkry word. Van alle metodes wat vir berekeninge gebruik was, gee die B3LYP/CEP-31G metode die beste benadering aan eksperimentele data. Alle berekeninge word gedoen met twee bekende sagteware pakkette; Amsterdam Density Functional (ADF) en Gaussian, wat op twee verskillende DFT metodes gebaseer is.
ENGLISH ABSTRACT: Density functional theory is a useful computational tool in the understanding of molecular dynamics on potential energy surfaces. Starting with a prototype molecule formaldimine, the photochromic molecule dithizonatophenylmercury II (DPM) and a set of its photochromic derivatives, (involving substitutions of electron donating and electron withdrawing substituents at ortho, meta and para positions of the dithizonato phenyl rings), are studied through density functional calculation in comparison with steady state absorption spectra obtained from UV-Visible and femto second spectroscopy experiments. In polar aprotic, polar protic and non-polar solvents these molecules isomerise around C=N double bond chromophore, from orange electronic ground states to blue electronic ground states upon photo-excitation. We investigate the structural optimisations, the absorption spectra, the solvent dependence and the potential energy surface (PES) of these molecules. The strong (weak) interactions exhibited by the polar protic (aprotic) solvents used are revealed through high (low) absorbance in the secondary bands of these molecules. The absorption spectra of DPM are found to be bathochromic in solvents with high dielectric constants. For the ground state PES calculation we make use of rigid and relaxed methods, and the latter is obtained through broken symmetry calculation. Of all the methods used in calculation, B3LYP/CEP-31G method gives the best approximation to the experimental data. All calculations are done using the two renown software, Amsterdam Density Functional (ADF) and Gaussian, availing their different density functional methods.
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Pace, Giuseppina. « Self-assembly of functional molecules at surfaces ». Université Louis Pasteur (Strasbourg) (1971-2008), 2007. https://publication-theses.unistra.fr/public/theses_doctorat/2007/PACE_Giuseppina_2007.pdf.

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Les nanotechnologies tendent à générer et exploiter de nouvelles structures ayant une taille caractéristique allant de 1 à 100 nanomètres, ceci dans le but de fabriquer des matériaux fonctionnels ainsi que des composants électroniques. Durant les dernières décennies, un effort a été particulièrement dévolu à la création et l’étude de composants électroniques de taille extrêmement réduite utilisant des molécules individuelles en tant que composants électroactifs, ce domaine de recherche s’appelle l’électronique moléculaire. Ce travail de thèse s’inscrit dans ce contexte scientifique et est plus particulièrement focalisé sur la caractérisation physico-chimique à l’échelle du nanomètre des propriétés de commutation de molécules modèles pour, à terme, les implémenter au sein de composants moléculaire. Au long de ce travail, nous nous sommes appliqué à étudier les conditions requises pour qu’une molécule chimisorbée au sein d’une monocouche auto-assemblée (ou SAM pour Self Assembled Monolayer) puisse se comporter comme un interrupteur. Un interrupteur moléculaire peut-être défini comme une molécule ayant la capacité de changer son état de manière contrôlée, ceci résultant d’un stimuli externe physique ou chimique comme par exemple la lumière, un changement de pH, la coordination réversible d’ions ou l’application d’un potentiel. Un des principaux challenges de l’électronique moléculaire est de préserver les caractéristiques commutatrices de ces molécules lorsqu’elles sont adsorbées sur des substrats solides. Nous avons donc focalisé notre attention sur des interrupteurs moléculaires pouvant s’ancrer sur des substrats solides tout en formant des auto-arrangements bidimensionnels. Les monocouches d’organothiols auto-assemblées sur des surfaces cristallines d’or se sont avérées être de bons candidats puisqu’elles sont connues pour leur grande stabilité sous environnement inerte, ainsi que pour leur grande reproductibilité et leur ordre à grande distance (jusqu’à quelques centaines de nanomètres). De plus, au vue de leurs propriétés physico-chimiques contrôlées, les monocouches d’organothiols représentent de bons éléments pour le développement de « biosensors » ou plus généralement de l’électronique moléculaire[. . . ]
This work is aimed at establishing a correlation between molecule-substrate and molecule-molecule interactions in view of the future implementation of nano-electronic devices based on unctional molecules. In particular, we studied the self-assembly behaviour of organic thiols functionalized molecules holding potential to act as switches on solid substrates. We focused on the isomerization of azobenzene based Self-Assembled Monolayers (SAMs) on gold substrates. A fine tuning of interchain interactions within the SAM made it possible to obtain high yield of isomerization. We also devised a new method to isolate individual functional molecules in a host SAM. In the final chapter we present our studies on the self-assembly properties of grid-like supramolecular architectures. Sub-molecularly resolved Scanning Tunneling Microscopy studies offered direct insights into structural and dynamic properties of the monolayers
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Pace, Giuseppina Samori Paolo. « Self-assembly of functional molecules at surfaces ». Strasbourg : Université Louis Pasteur, 2008. http://eprints-scd-ulp.u-strasbg.fr:8080/885/01/PACE_Giuseppina_2007.pdf.

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Oda, Katsunari. « Synthetic studies on silicon-containing functional molecules ». 京都大学 (Kyoto University), 2007. http://hdl.handle.net/2433/136238.

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Katzer, Frank. « Molecular genetic and functional analyses of surface molecules of Theileria annulata sporozoites ». Thesis, University of York, 1995. http://etheses.whiterose.ac.uk/9778/.

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Sahai, Erik Anand. « Functional analysis of RhoA and its effector molecules ». Thesis, University College London (University of London), 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.300839.

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Campitiello, Marilena <1983&gt. « Synthesis of Self-Assembling Molecules for Functional Materials ». Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2017. http://amsdottorato.unibo.it/8165/1/Marilena%20Campitiello_Tesi.pdf.

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The research carried out during these three years was developed as part of the MolArNet Project, supported by the European Commission, which aims at giving a first demonstration of molecular Quantum-dot Cellular Automata (QCA) elementary devices as a feasible approach to unconventional computation. Here we describe the design and synthesis of novel alkyl substituted guanosine-ferrocene derivatives, and their self-assembly at the solid/liquid interface on highly oriented pyrolitic graphite (HOPG). Supramolecular self-assembly of these derivatives has been accomplished in solutions by NMR and CD spectroscopy and on surface by STM and AFM techniques. We have shown that supramolecular structures formed by ferrocene-exposing guanosines in solutions and at surfaces can be tuned by introducing sterically demanding substituents, ranging from G-ribbons to G4 cation-free architectures. This self-assembly is governed by the formation of H-bonds between guanosines that dictates the spatial localization of ferrocenes, ultimately forming 1D conjugated arrays that may be employed as prototypes of supramolecular nanowires. In this thesis we also explored the possibility of using porphyrin derivatives carrying ferrocene residues directly connected to the porphin core, as alternative approach to QCA implementation. Preliminary electrochemical studies using cyclic voltammetry show that porphyrins can be used as a two/four dots cells. During the period at the University of Maryland, in the Prof. Jeffery Davis’ research group, I worked on the synthesis and characterization of specific dyes, containing azobenzene groups, in order to insert them in the guanosine hydrogels. These dyes are capable, in principle, to change their conformation in a reversible way, through an external light stimulus. Thus, it could be possible to obtain photoresponsive hydrophilic gels, able to break and reform themselves in a controlled manner.
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Gatchell, Michael. « Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters ». Doctoral thesis, Stockholms universitet, Fysikum, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129523.

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When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. Collisions with atoms or ions may also lead to ultrafast fragmentation in Rutherford-like scattering processes, where one or several atoms can literally be knocked out of the molecule by the incoming projectile before the energy can be completely redistributed. The resulting fragmentation pathways can in such knockout processes be very different from those in thermal processes. This thesis covers extensive studies of collisions between ions/atoms and isolated Polycyclic Aromatic Hydrocarbon (PAH) molecules, isolated fullerene molecules, or clusters of these. The high stabilities and distinct fragmentation channels make these types of molecules excellent test cases for characterizing knockout-driven fragmentation and the reactions that these processes can lead to. I will present experimental measurements for a wide range of energies and compare them with my own molecular dynamics simulations and quantum chemical calculations. In this thesis, I present an in-depth study of the role of knockout in the energetic processing of molecules and clusters. The competition between knockout and thermally driven fragmentation is discussed in detail. Knockout-driven fragmentation is shown to result in exotic fragments that are far more reactive than the intact parent molecules or fragments from thermal processes. When such reactive species are formed within molecular clusters efficient molecular growth can take place on sub-picosecond timescales. The cluster environments are crucial here because they protect the newly formed molecules by absorbing excess energy. This is a possible pathway for the growth of large PAHs, fullerenes, and similar carbonaceous complexes found in, for instance, the interstellar medium.

At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 1: Submitted.

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Livres sur le sujet "Functional molecules"

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Wrigley, Stephen. Functional molecules from natural sources. Cambridge : Royal Society of Chemistry, 2011.

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Wrigley, Stephen K., Robert Thomas, Neville Nicholson et Colin Bedford, dir. Functional Molecules from Natural Sources. Cambridge : Royal Society of Chemistry, 2010. http://dx.doi.org/10.1039/9781849732079.

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Weitao, Yang, dir. Density-functional theory of atoms and molecules. New York : Oxford University Press, 1989.

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E, Ellis D., dir. Density functional theory of molecules, clusters, and solids. Dordrecht : Kluwer Academic Publishers, 1995.

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Ellis, D. E., dir. Density Functional Theory of Molecules, Clusters, and Solids. Dordrecht : Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-011-0487-6.

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E, Smith John, et Chappell Leslie H, dir. Functional molecules on the surface of protozoan parasites. Cambridge, [England] : Cambridge University Press, 1994.

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British Society for Parasitology. Symposium. Functional molecules on the surface of protozoan parasites. Sous la direction de Smith John E. 1932- et Chappell L. H. Cambridge : Cambridge University Press, 1994.

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Ebata, Takayuki, et Masaaki Fujii, dir. Physical Chemistry of Cold Gas-Phase Functional Molecules and Clusters. Singapore : Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-9371-6.

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Thor, G. Bioprocesses of biopharmaceuticals : The obligatory role of post translational modifications to create functional bioactive molecules. Westborough, MA : D&MD Publications, 2005.

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Doba, Takahiro. Iron-Catalyzed C-H/C-H Coupling for Synthesis of Functional Small Molecules and Polymers. Singapore : Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-4121-6.

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Chapitres de livres sur le sujet "Functional molecules"

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Cerofolini, Gianfranco. « Functional Molecules ». Dans Nanoscale Devices, 83–93. Berlin, Heidelberg : Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-92732-7_7.

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Cerofolini, Gianfranco. « Grafting Functional Molecules ». Dans Nanoscale Devices, 95–130. Berlin, Heidelberg : Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-92732-7_8.

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Arend, Giordana Demaman, Claudio Malaghini, Maicon S. N. dos Santos, Carolina E. Demaman Oro, Marcus V. Tres et Katia Rezzadori. « Functional Molecules Obtained by Membrane Technology ». Dans Functional Meat Products, 181–92. New York, NY : Springer US, 2023. http://dx.doi.org/10.1007/978-1-0716-3573-5_14.

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Gordan, Ovidiu D., et Dietrich R. T. Zahn. « Small Organic Molecules ». Dans Ellipsometry of Functional Organic Surfaces and Films, 197–219. Berlin, Heidelberg : Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-40128-2_10.

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Gordan, Ovidiu D., et Dietrich R. T. Zahn. « Small Organic Molecules ». Dans Ellipsometry of Functional Organic Surfaces and Films, 295–317. Cham : Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-75895-4_13.

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Narayan, Shoba. « Chitosan-Based Nanoformulation as Carriers of Small Molecules for Tissue Regeneration ». Dans Functional Chitosan, 321–42. Singapore : Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-15-0263-7_11.

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Fulde, P. « Density Functional Theory ». Dans Electron Correlations in Molecules and Solids, 39–59. Berlin, Heidelberg : Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-642-57809-0_3.

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Fulde, Peter. « Density Functional Theory ». Dans Electron Correlations in Molecules and Solids, 39–59. Berlin, Heidelberg : Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-97477-9_3.

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Fulde, P. « Density Functional Theory ». Dans Electron Correlations in Molecules and Solids, 39–59. Berlin, Heidelberg : Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-97309-3_3.

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Martins, Natália, Maria Beatriz P. P. Oliveira et Isabel C. F. R. Ferreira. « Development of Functional Dairy Foods ». Dans Bioactive Molecules in Food, 1377–95. Cham : Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-319-78030-6_35.

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Actes de conférences sur le sujet "Functional molecules"

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Mironyuk, V. N., M. A. Kasatkina, T. Ya Karatyshova, M. V. Gavrikov, A. I. Smirnova, N. V. Usoltseva et E. G. Glukhovskoy. « DFT STUDY OF THE ELECTRONIC PROPERTIES OF SYSTEMS BASED ON A3B-TYPE PORPHIN DERIVATIVE MOLECULES ». Dans Actual problems of physical and functional electronics. Ulyanovsk State Technical University, 2023. http://dx.doi.org/10.61527/appfe-2023.139-141.

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This paper presents the results of a study of molecular models consisting of single molecules of 5-(4-hydroxyphenyl)-10,15,20-tris(4-hexadecyloxyphenyl) porphine (PP), their dimers, as well as a complex of a PP molecule with H3PO4, by methods DFT.
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Partoens, Bart. « Density functional theory approach to artificial molecules ». Dans Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390183.

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Manion, Charles A., Ryan Arlitt, Irem Tumer, Matthew I. Campbell et P. Alex Greaney. « Towards Automated Design of Mechanically Functional Molecules ». Dans ASME 2015 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/detc2015-46078.

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Metal Organic Responsive Frameworks (MORFs) are a proposed new class of smart materials consisting of a Metal Organic Framework (MOF) with photoisomerizing beams (also known as linkers) that fold in response to light. Within a device these new light responsive materials could provide the capabilities such as photo-actuation, photo-tunable rigidity, and photo-tunable porosity. However, conventional MOF architectures are too rigid to allow isomerization of photoactive sub-molecules. We propose a new computational approach for designing MOF linkers to have the required mechanical properties to allow the photoisomer to fold by borrowing concepts from de novo molecular design and graph synthesis. Here we show how this approach can be used to design compliant linkers with the necessary flexibility to be actuated by photoisomerization and used to design MORFs with desired functionality.
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Khazaee, Tina, Chris J. D. Norley, Hristo N. Nikolov, Steven I. Pollmann et David W. Holdsworth. « Micro-CT imaging technique to characterize diffusion of small-molecules ». Dans Biomedical Applications in Molecular, Structural, and Functional Imaging, sous la direction de Barjor S. Gimi et Andrzej Krol. SPIE, 2020. http://dx.doi.org/10.1117/12.2548624.

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Kobayashi, Norihisa, Makoto Nishizawa, Shintarou Inoue et Kazuki Nakamura. « Streching of (DNA/functional molecules) complex between electrodes towards DNA molecular wire ». Dans SPIE NanoScience + Engineering, sous la direction de Norihisa Kobayashi, Fahima Ouchen et Ileana Rau. SPIE, 2009. http://dx.doi.org/10.1117/12.828210.

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Chiba, Hiroshi, Yukiko Oshikubo, Keiji Watanabe, Takeshi Tokairin et Eishin Yamakawa. « Tribological Characteristics of Newly Synthesized Multi-Functional PFPE Lubricants ». Dans World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-63634.

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We have successfully synthesized a multi-functional PFPE lubricant in which extra polar groups exist in the middle of molecule. This was achieved by combining several PFPE molecules that contain hydroxyl end groups. The multifunctional molecule was fractionated using supercritical fluid of carbon dioxide then identified using NMR methods, which showed that average three to five hydroxyl groups are contained in one molecule depending on each fraction. This paper presents lubricant spreading properties and first monolayer thickness determined by means of half-dip coat method. It was found that resulting first monolayer thickness shows does not increase significantly; rather it was almost the same as that of the parent molecule.
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Yin, Meng, Xiangyu Qiao, Qinqiang Zhang, Ken Suzuki et Lei Wang. « Strain-Induced Change of Adsorption Behaviour of Gas Molecules on Graphene Analyzed by Density Functional Method ». Dans ASME 2022 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/imece2022-94892.

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Abstract In Aging society, health monitoring sensors are indispensable for reliable daily care. Graphene has been suggested to be capable of detecting gas compositions in a person’s breath to diagnose sickness down to the ppb-level, because of its large surface-to-volume ratio and high carrier mobility. The resistance of graphene was found to change clearly due to the adsorption of gas molecules such as NH3, NO2, and so on. When plural different molecules adsorb on graphene at the same time, however, it is impossible to identify the adsorbed molecules individually. The development of the selectivity of the adsorbed molecules, therefore, is indispensable for applying this gas-adsorption-induced resistance change of graphene to a health monitoring sensor. In order to improve the selectivity, the interaction between graphene and various gas molecules (CO, H2O, and NH3) with and without applied mechanical strain were calculated using the density functional theory (DFT) method. It was found that the adsorption behaviour of gas molecules on graphene changed under the application of strain and shows different dependence of the adsorbed gas species. Some gas molecules such as CO and NH3 gradually desorbed, while other gas molecule such as H2O, on the contrary, adsorbed more stably under tensile strain. This work revealed that the selectivity could be improved by applying the appropriate mechanical strain to graphene, paving the path for a graphene-based gas sensor in biosensing applications.
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Heilweil, E. J. « Population Lifetimes of OH(v=1) and OD(v=1) Vibrations in Alcohols, Silanols and Crystalline Micas ». Dans International Conference on Ultrafast Phenomena. Washington, D.C. : Optica Publishing Group, 1986. http://dx.doi.org/10.1364/up.1986.wb3.

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Vibrational energy dynamics and residence times in fundamental modes of condensed-phase molecules must somehow play a role in bond-breaking physical and chemical processes. Since certain functional groups of molecules are more reactive than others, it seems necessary to compare, as a first step, the vibrational lifetimes (T1) of a specific group in a variety of molecules and chemical environments. One would also like to know whether structural or other vibrational properties of a molecule determine a particular functional group's reactivity.
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Mizuseki, Hiroshi, Nobuaki Igarashi, Rodion V. Belosludov, Amir A. Farajian et Yoshiyuki Kawazoe. « Genetic Algorithm Approach to Functional Molecules for Nanoscale Devices ». Dans 2004 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 2004. http://dx.doi.org/10.7567/ssdm.2004.p8-4.

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Cunningham, Connor, Srajan Pillai, Jeong Ho You, Jaehoon Ji et Jong Hyun Choi. « Photo-Switchable Optical Property of Two-Dimensional Transition Metal Dichalcogenides ». Dans ASME 2023 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2023. http://dx.doi.org/10.1115/imece2023-111520.

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Abstract Transition metal dichalcogenides (TMDCs) have received much attention for optoelectronic applications because of their band gap transition from indirect to direct as they decrease from multilayer to monolayer. Recent studies have experimented with the use of photochromic molecules to optically control the charge transport of two-dimensional (2D) TMDCs. In this work, a numerical study using density functional theory has been performed to test the possibility to control the optical property of 2D TMDC monolayers with various photochromic molecules. When the photochromic molecule’s highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO) energy levels are within the band gap of 2D TMDC monolayers, holes or electrons will transport to the photochromic molecules, resulting in the reduction of excitons in the 2D TMDC monolayers. The reduced optical response can be recovered by going through reverse isomerization of the photochromic molecules. Molybdenum disulfide (MoS2) and tungsten diselenide (WSe2) monolayers were tested with various photochromic molecules including azobenzene, spiropyran, and diarylethenes (DAE 2 ethyl, DAE 5 ethyl, DAE 5 methyl). The systematic study presented in this work displays that MoS2-Spiropyran and every diarylethene derivative used in this study except MoS2-DAE 5 methyl exhibited photo-switchable behavior.
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Rapports d'organisations sur le sujet "Functional molecules"

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Burke, Kieron. Density Functional Theory with Dissipation : Transport through Single Molecules. Office of Scientific and Technical Information (OSTI), avril 2012. http://dx.doi.org/10.2172/1039302.

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Bartlett, Rodney J., et Anthony Yau. New AB Initio Based Density Functional Methods for Molecules, Polymers, and Crystals. Fort Belvoir, VA : Defense Technical Information Center, mai 2000. http://dx.doi.org/10.21236/ada383087.

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Ron, Eliora, et Eugene Eugene Nester. Global functional genomics of plant cell transformation by agrobacterium. United States Department of Agriculture, mars 2009. http://dx.doi.org/10.32747/2009.7695860.bard.

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The aim of this study was to carry out a global functional genomics analysis of plant cell transformation by Agrobacterium in order to define and characterize the physiology of Agrobacterium in the acidic environment of a wounded plant. We planed to study the proteome and transcriptome of Agrobacterium in response to a change in pH, from 7.2 to 5.5 and identify genes and circuits directly involved in this change. Bacteria-plant interactions involve a large number of global regulatory systems, which are essential for protection against new stressful conditions. The interaction of bacteria with their hosts has been previously studied by genetic-physiological methods. We wanted to make use of the new capabilities to study these interactions on a global scale, using transcription analysis (transcriptomics, microarrays) and proteomics (2D gel electrophoresis and mass spectrometry). The results provided extensive data on the functional genomics under conditions that partially mimic plant infection and – in addition - revealed some surprising and significant data. Thus, we identified the genes whose expression is modulated when Agrobacterium is grown under the acidic conditions found in the rhizosphere (pH 5.5), an essential environmental factor in Agrobacterium – plant interactions essential for induction of the virulence program by plant signal molecules. Among the 45 genes whose expression was significantly elevated, of special interest is the two-component chromosomally encoded system, ChvG/I which is involved in regulating acid inducible genes. A second exciting system under acid and ChvG/Icontrol is a secretion system for proteins, T6SS, encoded by 14 genes which appears to be important for Rhizobium leguminosarum nodule formation and nitrogen fixation and for virulence of Agrobacterium. The proteome analysis revealed that gamma aminobutyric acid (GABA), a metabolite secreted by wounded plants, induces the synthesis of an Agrobacterium lactonase which degrades the quorum sensing signal, N-acyl homoserine lactone (AHL), resulting in attenuation of virulence. In addition, through a transcriptomic analysis of Agrobacterium growing at the pH of the rhizosphere (pH=5.5), we demonstrated that salicylic acid (SA) a well-studied plant signal molecule important in plant defense, attenuates Agrobacterium virulence in two distinct ways - by down regulating the synthesis of the virulence (vir) genes required for the processing and transfer of the T-DNA and by inducing the same lactonase, which in turn degrades the AHL. Thus, GABA and SA with different molecular structures, induce the expression of these same genes. The identification of genes whose expression is modulated by conditions that mimic plant infection, as well as the identification of regulatory molecules that help control the early stages of infection, advance our understanding of this complex bacterial-plant interaction and has immediate potential applications to modify it. We expect that the data generated by our research will be used to develop novel strategies for the control of crown gall disease. Moreover, these results will also provide the basis for future biotechnological approaches that will use genetic manipulations to improve bacterial-plant interactions, leading to more efficient DNA transfer to recalcitrant plants and robust symbiosis. These advances will, in turn, contribute to plant protection by introducing genes for resistance against other bacteria, pests and environmental stress.
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Leygue, Etienne R. Mammaglobin and Lipophilin Related Molecules in Normal and Tumor Human Breast Tissue : Expression Hormone Regulation and Functional Analysis. Fort Belvoir, VA : Defense Technical Information Center, août 2004. http://dx.doi.org/10.21236/ada430357.

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Myneni, Satish, C. In-situ Evaluation of Soil Organic Molecules : Functional Group Chemistry Aggregate Structures, Metal & ; Surface Complexation Using Soft X-Ray. Office of Scientific and Technical Information (OSTI), novembre 2008. http://dx.doi.org/10.2172/942132.

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Yue, Xiaoshan, et Amanda B. Hummon. Proteomic Analysis to Identify Functional Molecules in Drug Resistance Caused by E-Cadherin Knockdown in 3D-Cultured Colorectal Cancer Models. Fort Belvoir, VA : Defense Technical Information Center, septembre 2013. http://dx.doi.org/10.21236/ada599355.

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Matthews, Lisa, Guanming Wu, Robin Haw, Timothy Brunson, Nasim Sanati, Solomon Shorser, Deidre Beavers, Patrick Conley, Lincoln Stein et Peter D'Eustachio. Illuminating Dark Proteins using Reactome Pathways. Reactome, octobre 2022. http://dx.doi.org/10.3180/poster/20221027matthews.

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Diseases are often the consequence of proteins or protein complexes that are non-functional or that function improperly. An active area of research has focused on the identification of molecules that can interact with defective proteins and restore their function. While 22% percent of human proteins are estimated to be druggable, less than fifteen percent are targeted by FDA-approved drugs, and the vast majority of untargeted proteins are understudied or so-called "dark" proteins. Elucidation of the function of these dark proteins, particularly those in commonly drug-targeted protein families, may offer therapeutic opportunities for many diseases. Reactome is the most comprehensive, open-access pathway knowledgebase covering 2585 pathways and including 14246 reactions, 11088 proteins, 13984 complexes, and 1093 drugs. Placing dark proteins in the context of Reactome pathways provides a framework of reference for these proteins facilitating the generation of hypotheses for experimental biologists to develop targeted experiments, unravel the potential functions of these proteins, and then design drugs to manipulate them. To this end, we have trained a random forest with 106 protein/gene pairwise features collected from multiple resources to predict functional interactions between dark proteins and proteins annotated in Reactome and then developed three scores to measure the interactions between dark proteins and Reactome pathways based on enrichment analysis and fuzzy logic simulations. Literature evidence via manual checking and systematic NLP-based analysis support predicted interacting pathways for dark proteins. To visualize dark proteins in the context of Reactome pathways, we have also developed a new website, idg.reactome.org, by extending the Reactome web application with new features illustrating these proteins together with tissue-specific protein and gene expression levels and drug interactions.
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McClure, Michael A., Yitzhak Spiegel, David M. Bird, R. Salomon et R. H. C. Curtis. Functional Analysis of Root-Knot Nematode Surface Coat Proteins to Develop Rational Targets for Plantibodies. United States Department of Agriculture, octobre 2001. http://dx.doi.org/10.32747/2001.7575284.bard.

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The goal of this research was to provide a better understanding of the interface between root-knot nematodes, Meloidogyne spp., and their host in order to develop rational targets for plantibodies and other novel methods of nematode control directed against the nematode surface coat (SC). Specific objectives were: 1. To produce additional monoclonal SC antibodies for use in Objectives 2, 3, and 4 and as candidates for development of plantibodies. 2. To determine the production and distribution of SC proteins during the infection process. 3. To use biochemical and immunological methods to perturbate the root-knot nematode SC in order to identify SC components that will serve as targets for rationally designed plantibodies. 4. To develop SC-mutant nematodes as additional tools for defining the role of the SC during infection. The external cuticular layer of nematodes is the epicuticle. In many nematodes, it is covered by a fuzzy material termed "surface coat" (SC). Since the SC is the outermost layer, it may playa role in the interaction between the nematode and its surroundings during all life stages in soil and during pathogenesis. The SC is composed mainly of proteins, carbohydrates (which can be part of glycoproteins), and lipids. SC proteins and glycoproteins have been labeled and extracted from preparasitic second-stage juveniles and adult females of Meloidogyne and specific antibodies have been raised against surface antigens. Antibodies can be used to gain more information about surface function and to isolate genes encoding for surface antigens. Characterization of surface antigens and their roles in different life-stages may be an important step towards the development of alternative control. Nevertheless, the role of the plant- parasitic nematode's surface in plant-nematode interaction is still not understood. Carbohydrates or carbohydrate-recognition domains (CROs) on the nematode surface may interact with CROs or carbohydrate molecules, on root surfaces or exudates, or be active after the nematode has penetrated into the root. Surface antigens undoubtedly play an important role in interactions with microorganisms that adhere to the nematodes. Polyclonal (PC) and monoclonal (MC) antibodies raised against Meloidogyne javanica, M. incognita and other plant-parasitic nematodes, were used to characterize the surface coat and secreted-excreted products of M. javanica and M. incognita. Some of the MC and PC antibodies raised against M. incognita showed cross-reactivity with the surface coat of M. javanica. Further characterization, in planta, of the epitopes recognized by the antibodies, showed that they were present in the parasitic juvenile stages and that the surface coat is shed during root penetration by the nematode and its migration between root cells. At the molecular level, we have followed two lines of experimentation. The first has been to identify genes encoding surface coat (SC) molecules, and we have isolated and characterized a small family of mucin genes from M. incognita. Our second approach has been to study host genes that respond to the nematode, and in particular, to the SC. Our previous work has identified a large suite of genes expressed in Lycopersicon esculentum giant cells, including the partial cDNA clone DB#131, which encodes a serine/threonine protein kinase. Isolation and predicted translation of the mature cDNA revealed a frame shift mutation in the translated region of nematode sensitive plants. By using primers homologous to conserved region of DB#131 we have identified the orthologues from three (nematode-resistant) Lycopersicon peruvianum strains and found that these plants lacked the mutation.
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Chamovitz, Daniel A., et Zhenbiao Yang. Chemical Genetics of the COP9 Signalosome : Identification of Novel Regulators of Plant Development. United States Department of Agriculture, janvier 2011. http://dx.doi.org/10.32747/2011.7699844.bard.

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This was an exploratory one-year study to identify chemical regulators of the COP9 signalosome. Chemical Genetics uses small molecules to modify or disrupt the function of specific genes/proteins. This is in contrast to classical genetics, in which mutations disrupt the function of genes. The underlying concept is that the functions of most proteins can be altered by the binding of a chemical, which can be found by screening large libraries for compounds that specifically affect a biological, molecular or biochemical process. In addition to screens for chemicals which inhibit specific biological processes, chemical genetics can also be employed to find inhibitors of specific protein-protein interactions. Small molecules altering protein-protein interactions are valuable tools in probing protein-protein interactions. In this project, we aimed to identify chemicals that disrupt the COP9 signalosome. The CSN is an evolutionarily conserved eight-subunit protein complex whose most studied role is regulation of E3 ubiquitinligase activity. Mutants in subunits of the CSN undergo photomorphogenesis in darkness and accumulate high levels of pigments in both dark- and light-grown seedlings, and are defective in a wide range of important developmental and environmental-response pathways. Our working hypothesis was that specific molecules will interact with the CSN7 protein such that binding to its various interacting proteins will be inhibited. Such a molecule would inhibit either CSN assembly, or binding of CSN-interacting proteins, and thus specifically inhibit CSN function. We used an advanced chemical genetic screen for small-molecule-inhibitors of CSN7 protein-protein interactions. In our pilot study, following the screening of ~1200 unique compounds, we isolated four chemicals which reproducibly interfere with CSN7 binding to either CSN8 or CSN6.
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Sosa Munguía, Paulina del Carmen, Verónica Ajelet Vargaz Guadarrama, Marcial Sánchez Tecuatl, Mario Garcia Carrasco, Francesco Moccia et Roberto Berra-Romani. Diabetes mellitus alters intracellular calcium homeostasis in vascular endothelial cells : a systematic review. INPLASY - International Platform of Registered Systematic Review and Meta-analysis Protocols, mai 2022. http://dx.doi.org/10.37766/inplasy2022.5.0104.

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Review question / Objective: What are the effects of diabetes mellitus on the calcium homeostasis in vascular endothelial cells? -To describe the effects of diabetes on the mechanisms that regulate intracellular calcium; -To describe other molecules/mechanisms that alters intracellular Ca2+ homeostasis. Condition being studied: Diabetes mellitus is a pathology with a high incidence in the population, characterized by an increase in blood glucose. People with diabetes are 2-4 times more likely to suffer from a cardiovascular complication, such as total or partial loss of sight, myocardial infarction, kidney failure, among others. Cardiovascular complications have been reported to derive from dysfunction of endothelial cells, which have important functions in blood vessels. In order to understand the etiology of this poor function of endothelial cells, it is necessary to study the molecular mechanisms involved in these functions, to identify the effects of diabetes and thus, develop new research that will mitigate the effects of this pathology.
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