Estudi d’una Càmera de Combustió de Biogàs Utilitzant un Software de Dinàmica de Fluids Computacional (ANSYS®)

Treballs Finals de Grau d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Curs: 2015-2016, Tutors: Jordi Bonet Ruiz i Alexandra E. Bonet RuizThis final degree project is a study of the consequences of using biogas or adding water to a combustion chamber. A sensitivity analysis with the computational fluid dynamics software ANSYS® Fluent has been performed to quantify these effects, focusing on the polluting impacts and more specifically on the NOx formation. First of all, an abstract of the most relevant studies that show up when looking for some of the ideas related to this study will be exposed. Then, some explanations about how does ANSYS® Fluent work will be given, in order to make this study easy to understand. Finally, the results obtained during this project will be showed, accompanied by an interpretation and an analysis of them

Emilio Zola : Su vida y sus obras

Copia Digital. España : Ministerio de Cultura y Deporte. Subdirección General de Coordinación Bibliotecaria, 201

In situ generation of Mes2Mg as a non-nucleophilic carbon-centred base reagent for the efficient one-pot conversion of ketones to silyl enol ethers

Treatment of commercially available MesMgBr with 1,4-dioxane produces the key Mes2Mg reagent in situ which then mediates the deprotonation of ketones to deliver trimethylsilyl enol ethers, at readily accessible temperatures and without any nucleophilic addition, in an expedient and high yielding one-pot process

Kinase inhibitors for the treatment of inflammatory and autoimmune disorders

Drugs targeting inhibition of kinases for the treatment of inflammation and autoimmune disorders have become a major focus in the pharmaceutical and biotech industry. Multiple kinases from different pathways have been the targets of interest in this endeavor. This review describes some of the recent developments in the search for inhibitors of IKK2, Syk, Lck, and JAK3 kinases. It is anticipated that some of these compounds or newer inhibitors of these kinases will be approved for the treatment of rheumatoid arthritis, psoriasis, organ transplantation, and other autoimmune diseases

Identification of Human IKK-2 Inhibitors of Natural Origin (Part I): Modeling of the IKK-2 Kinase Domain, Virtual Screening and Activity Assays

BACKGROUND: Their large scaffold diversity and properties, such as structural complexity and drug similarity, form the basis of claims that natural products are ideal starting points for drug design and development. Consequently, there has been great interest in determining whether such molecules show biological activity toward protein targets of pharmacological relevance. One target of particular interest is hIKK-2, a serine-threonine protein kinase belonging to the IKK complex that is the primary component responsible for activating NF-κB in response to various inflammatory stimuli. Indeed, this has led to the development of synthetic ATP-competitive inhibitors for hIKK-2. Therefore, the main goals of this study were (a) to use virtual screening to identify potential hIKK-2 inhibitors of natural origin that compete with ATP and (b) to evaluate the reliability of our virtual-screening protocol by experimentally testing the in vitro activity of selected natural-product hits. METHODOLOGY/PRINCIPAL FINDINGS: We thus predicted that 1,061 out of the 89,425 natural products present in the studied database would inhibit hIKK-2 with good ADMET properties. Notably, when these 1,061 molecules were merged with the 98 synthetic hIKK-2 inhibitors used in this study and the resulting set was classified into ten clusters according to chemical similarity, there were three clusters that contained only natural products. Five molecules from these three clusters (for which no anti-inflammatory activity has been previously described) were then selected for in vitro activity testing, in which three out of the five molecules were shown to inhibit hIKK-2. CONCLUSIONS/SIGNIFICANCE: We demonstrated that our virtual-screening protocol was successful in identifying lead compounds for developing new inhibitors for hIKK-2, a target of great interest in medicinal chemistry. Additionally, all the tools developed during the current study (i.e., the homology model for the hIKK-2 kinase domain and the pharmacophore) will be made available to interested readers upon request

Heteroclinic traveling waves of 2D parabolic Allen-Cahn systems

In this paper we show the existence of traveling waves $w: [0,+\infty) \times \mathbb{R}^2 \to \mathbb{R}^k$ ($k \geq 2$) for the parabolic Allen-Cahn system \begin{equation} \partial_t w - \Delta w = -\nabla_u V(w) \mbox{ in } [0,+\infty) \times \mathbb{R}^2, \end{equation} satisfying some \textit{heteroclinic} conditions at infinity. The potential $V$ is a non-negative and smooth multi-well potential, which means that its null set is finite and contains at least two elements. The traveling wave $w$ propagates along the horizontal axis according to a speed $c^\star>0$ and a profile $\mathfrak{U}$. The profile $\mathfrak{U}$ joins at infinity (in a suitable sense) two locally minimizing 1D heteroclinics which have \textit{different} energies and the speed $c^\star$ satisfies certain uniqueness properties. While the stationary waves with analogous heteroclinic behavior (that is, which join two different globally minimizing 1D heteroclinics at infinity) are known to exist since the work of Alama, Bronsard and Gui \cite{alama-bronsard-gui}, the existence of heteroclinic 2D traveling waves had not been established before. Our proof, which is variational, is limited to potentials $V$ for which the difference between the energies of the 1D heteroclinics is bounded above by a constant depending on $V$. In particular, our proof works for potentials which are obtained by perturbing in a suitable fashion the ones considered in \cite{alama-bronsard-gui}. Our strategy consists on adapting a result by Alikakos and Katzourakis \cite{alikakos-katzourakis} for curves which take values in a possibly infinite-dimensional Hilbert space and showing that this applies to our initial setting. An analogous strategy for proving the existence of the heteroclinic stationary wave was used by Monteil and Santambrogio \cite{monteil-santambrogio} and Smyrnelis \cite{smyrnelis}.Comment: added some references, figures and performed correction