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11.
Stigliani JL Arnaud P Delaine T Bernardes-Génisson V Meunier B Bernadou J 《Journal of molecular graphics & modelling》2008,27(4):536-545
The front-line antituberculosis drug isoniazid (INH) inhibits InhA, the NADH-dependent fatty acid biosynthesis enoyl ACP-reductase from Mycobacterium tuberculosis, via formation of covalent adducts with NAD (INH-NAD adducts). While ring tautomers were found the main species formed in solution, only the 4S chain INH-NAD tautomer was evidenced in the crystallized InhA:INH-NAD complex. In this study we attempted to explore the modes of interaction and energy binding of the different isomers placed in the active site of InhA with the help of various molecular modelling techniques. Ligand and enzyme models were generated with the help of the Vega ZZ program package. Resulting ligands were then docked into the InhA active site individually using computational automated docking package AUTODOCK 3.0.5. The more relevant docked conformations were then used to compute the interaction energy between the ligands and the InhA cavity. The AM1 Hamiltonian and the QM/MM ONIOM methodologies were used and the results compared. The various tautomers were found docked in almost the same place where INH-NAD was present as predicted by earlier X-ray crystallographic studies. However, some changes of ligand conformation and of the interactions ligand-protein were evidenced. The lower binding energy was observed for the 4S chain adduct that probably represents the effective active form of the INH-NAD adducts, as compared to the 4R epimer. The two 4S,7R and 4R,7S ring tautomers show intermediate and similar binding energies contrasting with their different experimental inhibitory potency on InhA. As a possible explanation based on calculated conformations, we formulated the hypothesis of an initial binding of the two ring tautomers to InhA followed by opening of only the ring hemiamidal 4S,7R tautomer (possibly catalyzed by Tyr158 phenolate basic group) to give the 4S chain INH-NAD tight-binding inhibitor. The predictions of ligand-protein interactions at the molecular level can be of primary importance in elucidating the mechanisms of action of isoniazid and InhA-related resistances, in identifying the effective mycobactericidal entities and, in further step, in the design of a new generation of antitubercular drugs. 相似文献
12.
Huafeng Yu Abdoulaye Gamatié Éric Rutten Jean-Luc Dekeyser 《Innovations in Systems and Software Engineering》2008,4(3):215-222
In this paper, we use the UML MARTE profile to model high-performance embedded systems (HPES) in the GASPARD2 framework. We address the design correctness issue on the UML model by using the formal validation tools associated with
synchronous languages, i.e., the SIGALI model checker, etc. This modeling and validation approach benefits from the advantages of UML as a standard, and from the
number of validation tools built around synchronous languages. In our context, model transformations act as a bridge between
UML and the chosen validation technologies. They are implemented according to a model-driven engineering approach. The modeling
and validation are illustrated using the multimedia functionality of a new-generation cellular phone. 相似文献
13.
14.
Marc Bescond Jean-Luc Autran Nicolas Cavassilas Daniela Munteanu Michel Lannoo 《Journal of Computational Electronics》2004,3(3-4):393-396
A program to numerically simulate point defects in nanowire metal-oxide-semiconductor field-effect transistors is described. The simulation scheme is based on the non-equilibrium Green’s function method self-consistently being obtained via the resolution of 3D Poisson’s equation. A tight-binding hamiltonian is used and the point defect is characterized by a macroscopic coulombic tail treated in the mode-space approach, plus a short range on-site perturbation potential energy, treated exactly. The effect on internal quantities and on the transistor characteristics is studied as a function of the strength and the location of the defect potential. Subthreshold current is found to vary in a factor 10 according to the position of the impurity.Also With Institut Universitaire De France (IUF). 相似文献
15.
This Special Issue “Biodegradable Materials” features research and review papers concerning recent advances on the development, synthesis, testing and characterisation of biomaterials. These biomaterials, derived from natural and renewable sources, offer a potential alternative to existing non-biodegradable materials with application to the food and biomedical industries amongst many others. In this Special Issue, the work is expanded to include the combined use of fillers that can enhance the properties of biomaterials prepared as films. The future application of these biomaterials could have an impact not only at the economic level, but also for the improvement of the environment. 相似文献
16.
Clémence Demangel Delphine Auzène Muriel Vayssade Jean-Luc Duval Pascale Vigneron Marie-Danièle Nagel Jean-Claude Puippe 《Materials science & engineering. C, Materials for biological applications》2012,32(7):1919-1925
Metal injection molding (MIM) is a near net shape manufacturing method that allows for the production of components of small to moderate size and complex shape. MIM is a cost-effective and flexible manufacturing technique that provides a large innovative potential over existing methods for the industry of implantable devices. Commercially pure titanium (CP-Ti) samples were machined to the same shape as a composite feedstock with titanium and polyoxymethylene, and these metals were injected, debinded and sintered to assess comparative biological properties. Moreover, we treated MIM-Ti parts with BIOCOAT®, BIODIZE® and BIOCER®, three different anodic oxidation techniques that treat titanium using acid, alkaline and anion enriched electrolytes, respectively. Cytocompatibility as well as morphological and chemical features of surfaces was comparatively assessed on each sample, and the results revealed that MIM-Ti compared to CP-Ti demonstrated a specific surface topography with a higher roughness. MIM-Ti and BIOCER® samples significantly enhanced cell proliferation, cell adhesion and cell differentiation compared to CP-Ti. Interestingly, in the anodization post-treatment established in this study, we demonstrated the ability to improve osseointegration through anionic modification treatment. The excellent biological response we observed with MIM parts using the injection molding process represents a promising manufacturing method for the future implantable devices in direct contact with bones. 相似文献
17.
Damien Steyer Claude Erny Patricia Claudel Geneviève Riveill Francis Karst Jean-Luc Legras 《Food microbiology》2013
Geraniol produced by grape is the main precursor of terpenols which play a key role in the floral aroma of white wines. We investigated the fate of geraniol during wine fermentation by Saccharomyces cerevisiae. The volatile compounds produced during fermentation of a medium enriched with geraniol were extracted by Stir-bar sorptive extraction and analysed by GC–MS. We were able to detect and quantify geranyl acetate but also citronellyl- and neryl-acetate. The presence of these compounds partly explains the disparition of geraniol. The amounts of terpenyl esters are strain dependant. We demonstrated both by gene overexpression and gene-deletion the involvement of ATF1 enzyme but not ATF2 in the acetylation of terpenols. The affinity of ATF1 enzyme for several terpenols and for isoamyl alcohol was compared. We also demonstrated that OYE2 is the enzyme involved in geraniol to citronellol reduction. Fermenting strain deleted from OYE2 gene produces far less citronellol than wild type strain. Moreover lab strain over-expressing OYE2 allows 87% geraniol to citronellol reduction in bioconversion experiment compared to about 50% conversion with control strain. 相似文献
18.
A new identification method of viscoelastic behavior: Application to the generalized Maxwell model 总被引:2,自引:0,他引:2
Franck Renaud Jean-Luc DionRémi Lemaire 《Mechanical Systems and Signal Processing》2011,25(3):991-1010
This paper focuses on the generalized Maxwell model (GMM) identification. The formulation of the transfer function of the GMM is defined, as well as its asymptotes. To compare identification methods of the parameters of the GMM, a test transfer function and two quality indicators are defined. Then, three graphical methods are described, the enclosing curve method, the CRONE method and an original one. But the results of graphical methods are not good enough. Thus, two optimization recursive processes are described to improve the results of graphical methods. The first one is based on an unconstrained non-linear optimization algorithm and the second one is original and allows constraining identified parameters. This new process uses the asymptotes of the modulus and the phase of the transfer function of the GMM. The result of the graphical method optimized with the new process is very accurate and fast. 相似文献
19.
Jean-Luc Adam Laurent Calvez Johann Trolès Virginie Nazabal 《International Journal of Applied Glass Science》2015,6(3):287-294
The last advances in the synthesis and shaping techniques of chalcogenide glasses suitable for infrared photonics are reported. Ball milling combined with spark plasma sintering allows the preparation of bulk chalcogenide glasses at lower temperature and at lower cost. Microstructuring of optical fibers results in enhanced nonlinear properties leading to the demonstration of low-threshold Brillouin laser at 1.55 μm, all-optical wavelength conversion and time-domain demultiplexing with a 170 Gb/s rate, and supercontinuum between 1.5 and 2.8 μm. The potential of integrated waveguides for functions such as near-IR sensing, mid-IR injection, and (bio)-chemical functionalization is shown. 相似文献
20.
Theodoros A. Papadopoulos Hong Li Eung-Gun Kim Jie Liu James A. Cella Christian M. Heller Andrew Shu Antoine Kahn Anil Duggal Jean-Luc Brédas 《Israel journal of chemistry》2014,54(5-6):779-788
At metal/organic interfaces, the insertion of an organic monolayer can significantly modify the surface properties of the substrate, especially in terms of charge injection across the interface. Herein, we study the formation of an insulating monolayer of morpholine or amine-functionalized polystyrene on Al(111) and Au(111) surfaces and its impact on surface work-function and charge injection. First-principles calculations based on Density Functional Theory have been carried out and point to a significant decrease in the work-function of modified metal surfaces; this is in very good agreement with ultraviolet photoemission spectroscopy measurements performed on the Au(111) surface. In addition, a bilayer cathode, consisting of a thin film of high-work-function metal, such as Al and Au, and a layer of amine-functionalized polystyrene, was also fabricated and tested in organic light-emitting diodes. Such bilayer structures exhibit substantially enhanced efficiency when compared with controls without the functionalized polymers. Our combined theoretical and experimental investigation gives insight into how a thin layer of a commodity polymer can be used to transform rather high-work-function metals into high-performance cathodes to provide efficient electron injection. 相似文献