511 resultados para 4D-QSAR


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Introduction: The Calypso 4D Localization System gives the possibility to track the tumour during treatment, with no additional ionising radiation delivered. To monitor the patient continuously an array is positioned above the patient during the treatment. We intend to study, for various gantry angles, the attenuation effect of the array for 6- and 10 MV and flattening filter free (FFF) 6- and FFF 10 MV photon beams. Materials and methods: Measurements were performed using an ion chamber placed in a slab phantom positioned at the linac isocenter for 6 MV, 10 MV, FFF 6 MV and FFF 10 MV photon beams. Measurements were performed with and without array above the phantom for 0°, 10°, 20°, 40° and 50° beam angle for a True Beam STx linac, for 5×5 and 10×10 and 15×15 cm2 field size beams to evaluate the attenuation of the array. A VMAT treatment plan was measured using an ArcCheck with and without the array in the beam path. Results and discussion: Attenuation measured values were up to 3%. Attenuation values were between 1 and 2% with the exception of the 30°–50° gantry angles which were up to 3.3%. The ratio values calculated in the ArcCheck for relative dose and absolute dose 10 were both 1·00. Conclusion: Attenuation of the treatment beam by the Calypso array is within acceptable limits.

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Fondo Margaritainés Restrepo

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We propose a family of local CSS stabilizer codes as possible candidates for self-correcting quantum memories in 3D. The construction is inspired by the classical Ising model on a Sierpinski carpet fractal, which acts as a classical self-correcting memory. Our models are naturally defined on fractal subsets of a 4D hypercubic lattice with Hausdorff dimension less than 3. Though this does not imply that these models can be realized with local interactions in R3, we also discuss this possibility. The X and Z sectors of the code are dual to one another, and we show that there exists a finite temperature phase transition associated with each of these sectors, providing evidence that the system may robustly store quantum information at finite temperature.

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Photoemission techniques, utilizing a synchrotron light source, were used to analyze the clean (100) surfaces of the zinc-blende semiconductor materials CdTe and InSb. Several interfacial systems involving the surfaces of these materials were also studied, including the CdTe(lOO)-Ag interface, the CdTe(lOO)-Sb system, and the InSb(lOO)-Sn interface. High-energy electron diffraction was also employed to acquire information about of surface structure. A one-domain (2xl) structure was observed for the CdTe(lOO) surface. Analysis of photoemission spectra of the Cd 4d core level for this surface structure revealed two components resulting from Cd surface atoms. The total intensity of these components accounts for a full monolayer of Cd atoms on the surface. A structural model is discussed commensurate with these results. Photoemission spectra of the Cd and Te 4d core levels indicate that Ag or Sb deposited on the CdTe(l00)-(2xl) surface at room temperature do not bound strongly to the surface Cd atoms. The room temperature growth characteristics for these two elements on the CdTe(lOO)-(2xl) are discussed. The growth at elevated substrate temperatures was also studied for Sb deposition. The InSb(lOO) surface differed from the CdTe(lOO) surface. Using molecular beam epitaxy, several structures could be generated for the InSb(lOO) surface, including a c(8x2), a c(4x4), an asymmetric (lx3), a symmetric (lx3), and a (lxl). Analysis of photoemission intensities and line shapes indicates that the c(4x4) surface is terminated with 1-3/4 monolayers of Sb atoms. The c(8x2) surface is found to be terminated with 3/4 monolayer of In atoms. Structural models for both of these surfaces are proposed based upon the photoemission results and upon models of the similar GaAs(lOO) structures. The room temperature growth characteristics of grey Sn on the lnSb(lOO)-c(4x4) and InSb(l00)-c(8x2) surfaces were studied with photoemission. The discontinuity in the valence band maximum for this semiconductor heterojunction system is measured to be 0.40 eV, independent of the starting surface structure and stoichiometry. This result is reconciled with theoretical predictions for heterostructure behavior.

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We compute how bulk loops renormalize both bulk and brane effective interactions for codimension-two branes in 6D gauged chiral supergravity, as functions of the brane tension and brane-localized flux. We do so by explicitly integrating out hyper- and gauge-multiplets in 6D gauged chiral supergravity compactified to 4D on a flux-stabilized 2D rugby-ball geometry, specializing the results of a companion paper, arXiv:1210.3753 , to the supersymmetric case. While the brane back-reaction generically breaks supersymmetry, we show that the bulk supersymmetry can be preserved if the amount of brane- localized flux is related in a specific BPS-like way to the brane tension, and verify that the loop corrections to the brane curvature vanish in this special case. In these systems it is the brane-bulk couplings that fix the size of the extra dimensions, and we show that in some circumstances the bulk geometry dynamically adjusts to ensure the supersymmetric BPS-like condition is automatically satisfied. We investigate the robustness of this residual supersymmetry to loops of non-supersymmetric matter on the branes, and show that supersymmetry- breaking effects can enter only through effective brane-bulk interactions involving at least two derivatives. We comment on the relevance of this calculation to proposed applications of codimension-two 6D models to solutions of the hierarchy and cosmological constant problems. © 2013 SISSA.

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The Water Framework Directive (WFD) establishes Environmental Quality Standards (EQS) in marine water for 34 priority substances. Among these substances, 25 are hydrophobic and bioaccumulable (2 metals and 23 organic compounds). For these 25 substances, monitoring in water matrix is not appropriate and an alternative matrix should be developed. Bivalve mollusks, particularly mussels (Mytilus edulis, Mytilus galloprovincialis), are used by Ifremer as a quantitative biological indicator since 1979 in France, to assess the marine water quality. This study has been carried out in order to determine thresholds in mussels at least as protective as EQS in marine water laid down by the WFD. Three steps are defined: - Provide an overview of knowledges about the relations between the concentrations of contaminants in the marine water and mussels through bioaccumulation factor (BAF) and bioconcentration factor (BCF). This allows to examine how a BCF or a BAF can be determined: BCF can be determined experimentally (according to US EPA or ASTM standards), or by Quantitative Activity-Structure Relationship models (QSAR): four equations can be used for mussels. BAF can be determined by field experiment; but none standards exists. It could be determined by using QSAR but this method is considered as invalid for mussels, or by using existing model: Dynamic Budget Model, but this is complex to use. - Collect concentrations data in marine water (Cwater) in bibliography for those 25 substances; and compare them with concentration in mussels (Cmussels) obtained through French monitoring network of chemicals contaminants (ROCCH) and biological integrator network RINBIO. According to available data, this leads to determine the BAF or the BCF (Cmussels /Cwater) with field data. - Compare BAF and BCF values (when available) obtained with various methods for these substances: BCF (stemming from the bibliography, using experimental process), BCF calculated by QSAR and BAF determined using field data. This study points out that experimental BCF data are available for 3 substances (Chlorpyrifos, HCH, Pentachlorobenzene). BCF by QSAR can be calculated for 20 substances. The use of field data allows to evaluate 4 BAF for organic compounds and 2 BAF for metals. Using these BAF or BCF value, thresholds in shellfish can be determined as an alternative to EQS in marine water.

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Dissertação (mestrado)—Universidade de Brasília, Faculdade de Tecnologia, Departamento de Engenharia Civil e Ambiental, 2016.

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The application of thermal methods, to increase the recovery of heavy oil in mature fields through drainage with multilateral and horizontal wells, has been thoroughly studied, theorically, experimentally, testing new tools and methods. The continuous injection of steam, through a steam injector well and a horizontal producer well in order to improve horizontal sweep of the fluid reservoir, it is an efficient method. Starting from an heterogeneous model, geologically characterized, modeling geostatistics, set history and identification of the best path of permeability, with seismic 3D, has been dubbed a studying model. It was studied horizontal wells in various directions in relation to the steam and the channel of higher permeability, in eight different depths. Into in the same area were studied, the sensitivity of the trajectories of horizontal wells, according to the depth of navigation. With the purpose of obtaining the highest output of oil to a particular flow, quality, temperature and time for the injection of steam. The wells studied showed a significant improvement in the cumulative oil recovery in one of the paths by promoting an alternative to application in mature fields or under development fields with heavy oil

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This study investigated the effect of different photoperiods (24 h of light (L):0 h of darkness (D); 20L:4D; 16L:8D; 12L:12D; and 8L:16D) on the reproduction and growth of Betta splendens. The results showed that spawning frequency was significantly higher in couples reared under 16L:8D and 12L:12D, in comparison with other treatments. The highest number of eggs per spawn was obtained under 16L:8D (544.76±375.23) and 12L:12D (471.13±261.52), and the lowest values were detected for 24L:0D (128.55±58.14) and 20L:4D (187.87±103.84). Fertility and fecundity also showed significantly higher average values in 16L:8D and 12L:12D when compared with 24L:0D and 20L:4D treatments. Egg volume and perivitelline space were significantly higher in 24L:0D treatments that showed the lowest numbers of eggs per spawn, while the vitelline volume did not show significant differences. Other variables such as breeders weight gain and condition factor (K) were not statistically different. Moreover, the final length varies according to photoperiod and gender. These results demonstrated a key role for the photoperiod upon B. splendens reproduction. The best reproductive performance is achieved under the photoperiods that best approached those that occur in spring and summer (16L:8D and 12L:12D), coinciding with their best seasons for reproduction.

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The present trail aimed to study the effect of crossbreeding between Alentejano (AL) and Bísaro (BI) swine breeds (“Ribatejano pig”) on some reproductive and productive traits. Nine AL gilts and sows and six BI gilts were crossed with BI and AL boars, respectively. Mating and farrowing dates, prolificacy and litter size at 28d were registered for all sows. The pregnancy length of AL sows was shorter (111±0.4d vs 113.7±0.5d; p=0.002) than the observed on BI females. The BI gilts presented higher prolificacy rate than AL on both total born (11.0±1.0 vs 6.7±0.8; P=0.004) and born alive piglets (10.0±1.0 vs 6.7±0.8; p=0.026). The mortality rate was similar in both genotypes (p=0.255) being on average 12%, therefore at 28d after farrowing the litter size remained higher in BI sows (8.5±0.8 vs 6.1±0.6; p= 0.032). A subset of each genotype (4 gilts) was supervised during farrowing and lactation (until 28d) and piglets were weighed at birth, 24h and 28d of live. Farrowing length was not significantly different (p=0.253) between genotypes, averaging 97±22 min. When compared to ALBI (AL x BI) piglets, the BIAL (BI x AL) piglets were heavier at birth (1402±46g vs 1209±36g; p=0.002). Colostrum intake of piglets per kg of birth weight on the first 24h of life was similar between genotypes (p=0.735) being 289±15g for ALBI and 281±19g for BIAL piglets. The growth rate of piglets from birth to 28d and piglet weight at 28d was not different between genotypes (p=0.161 and p=0.091) averaging 195±6g and 6761±181g, respectively. Litter weight at 28d tended (P=0.06) to be higher on ALBI litters (56.6±4.0kg) than BIAL litters (43.2±4.0kg). This results obtained within the frame of Treasure project* are, at our knowledge, the first data of these crossbred piglets and could be used in future as reference for further studies and also for farmers that may try these cross on a commercial basis.

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Non-linear effects are responsible for peculiar phenomena in charged particles dynamics in circular accelerators. Recently, they have been used to propose novel beam manipulations where one can modify the transverse beam distribution in a controlled way, to fulfil the constraints posed by new applications. One example is the resonant beam splitting used at CERN for the Multi-Turn Extraction (MTE), to transfer proton beams from PS to SPS. The theoretical description of these effects relies on the formulation of the particle's dynamics in terms of Hamiltonian systems and symplectic maps, and on the theory of adiabatic invariance and resonant separatrix crossing. Close to resonance, new stable regions and new separatrices appear in the phase space. As non-linear effects do not preserve the Courant-Snyder invariant, it is possible for a particle to cross a separatrix, changing the value of its adiabatic invariant. This process opens the path to new beam manipulations. This thesis deals with various possible effects that can be used to shape the transverse beam dynamics, using 2D and 4D models of particles' motion. We show the possibility of splitting a beam using a resonant external exciter, or combining its action with MTE-like tune modulation close to resonance. Non-linear effects can also be used to cool a beam acting on its transverse beam distribution. We discuss the case of an annular beam distribution, showing that emittance can be reduced modulating amplitude and frequency of a resonant oscillating dipole. We then consider 4D models where, close to resonance, motion in the two transverse planes is coupled. This is exploited to operate on the transverse emittances with a 2D resonance crossing. Depending on the resonance, the result is an emittance exchange between the two planes, or an emittance sharing. These phenomena are described and understood in terms of adiabatic invariance theory.

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The Many-Body-Perturbation Theory approach is among the most successful theoretical frameworks for the study of excited state properties. It allows to describe the excitonic interactions, which play a fundamental role in the optical response of insulators and semiconductors. The first part of the thesis focuses on the study of the quasiparticle, optical and excitonic properties of \textit{bulk} Transition Metal Oxide (TMO) perovskites using a G$_0$W$_0$+Bethe Salpeter Equation (BSE) approach. A representative set of 14 compounds has been selected, including 3d, 4d and 5d perovskites. An approximation of the BSE scheme, based on an analytic diagonal expression for the inverse dielectric function, is used to compute the exciton binding energies and is carefully bench-marked against the standard BSE results. In 2019 an important breakthrough has been achieved with the synthesis of ultrathin SrTiO3 films down to the monolayer limit. This allows us to explore how the quasiparticle and optical properties of SrTiO3 evolve from the bulk to the two-dimensional limit. The electronic structure is computed with G0W0 approach: we prove that the inclusion of the off-diagonal self-energy terms is required to avoid non-physical band dispersions. The excitonic properties are investigated beyond the optical limit at finite momenta. Lastly a study of the under pressure optical response of the topological nodal line semimetal ZrSiS is presented, in conjunction with the experimental results from the group of Prof. Dr. Kuntscher of the Augsburg University. The second part of the thesis discusses the implementation of a workflow to automate G$_0$W$_0$ and BSE calculations with the VASP software. The workflow adopts a convergence scheme based on an explicit basis-extrapolation approach [J. Klimeš \textit{et al.}, Phys. Rev.B 90, 075125 (2014)] which allows to reduce the number of intermediate calculations required to reach convergence and to explicit estimate the error associated to the basis-set truncation.

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Hematological cancers are a heterogeneous family of diseases that can be divided into leukemias, lymphomas, and myelomas, often called “liquid tumors”. Since they cannot be surgically removable, chemotherapy represents the mainstay of their treatment. However, it still faces several challenges like drug resistance and low response rate, and the need for new anticancer agents is compelling. The drug discovery process is long-term, costly, and prone to high failure rates. With the rapid expansion of biological and chemical "big data", some computational techniques such as machine learning tools have been increasingly employed to speed up and economize the whole process. Machine learning algorithms can create complex models with the aim to determine the biological activity of compounds against several targets, based on their chemical properties. These models are defined as multi-target Quantitative Structure-Activity Relationship (mt-QSAR) and can be used to virtually screen small and large chemical libraries for the identification of new molecules with anticancer activity. The aim of my Ph.D. project was to employ machine learning techniques to build an mt-QSAR classification model for the prediction of cytotoxic drugs simultaneously active against 43 hematological cancer cell lines. For this purpose, first, I constructed a large and diversified dataset of molecules extracted from the ChEMBL database. Then, I compared the performance of different ML classification algorithms, until Random Forest was identified as the one returning the best predictions. Finally, I used different approaches to maximize the performance of the model, which achieved an accuracy of 88% by correctly classifying 93% of inactive molecules and 72% of active molecules in a validation set. This model was further applied to the virtual screening of a small dataset of molecules tested in our laboratory, where it showed 100% accuracy in correctly classifying all molecules. This result is confirmed by our previous in vitro experiments.