Self-Organizing Maps of Molecular Descriptors for Sesquiterpene Lactones and Their Application to the Chemotaxonomy of the Asteraceae Family

The Asteraceae, one of the largest families among angiosperms, is chemically characterised by the production of sesquiterpene lactones (SLs). A total of 1,111 SLs, which were extracted from 658 species, 161 genera, 63 subtribes and 15 tribes of Asteraceae, were represented and registered in two dimensions in the SISTEMATX, an in-house software system, and were associated with their botanical sources. The respective 11 block of descriptors: Constitutional, Functional groups, BCUT, Atom-centred, 2D autocorrelations, Topological, Geometrical, RDF, 3D-MoRSE, GETAWAY and WHIM were used as input data to separate the botanical occurrences through self-organising maps. Maps that were generated with each descriptor divided the Asteraceae tribes, with total index values between 66.7% and 83.6%. The analysis of the results shows evident similarities among the Heliantheae, Helenieae and Eupatorieae tribes as well as between the Anthemideae and Inuleae tribes. Those observations are in agreement with systematic classifications that were proposed by Bremer, which use mainly morphological and molecular data, therefore chemical markers partially corroborate with these classifications. The results demonstrate that the atom-centred and RDF descriptors can be used as a tool for taxonomic classification in low hierarchical levels, such as tribes. Descriptors obtained through fragments or by the two-dimensional representation of the SL structures were sufficient to obtain significant results, and better results were not achieved by using descriptors derived from three-dimensional representations of SLs. Such models based on physico-chemical properties can project new design SLs, similar structures from literature or even unreported structures in two-dimensional chemical space. Therefore, the generated SOMs can predict the most probable tribe where a biologically active molecule can be found according Bremer classification.

The Use of Nanotechnology in Cosmetic Formulations: The Influence of Vehicle in the Vitamin A Skin Penetration

Despite the efficacy of topical retinoic acid, skin reactions have limited its acceptance by patients. Other retinoids, like Retinyl Palmitate (RP), are considerably less irritating, but they are also less effective. In order to enhance the performance of retinoids, in this work RP has been added to cosmetic formulations such as nanoemulsions, which can provide better penetration of this active substance. Because the vehicle can directly influence the skin penetration and the effectiveness of RP, two skin care products containing 5000 UI RP have been developed and investigated, namely a nanoemulsifying system and a classic gel cream. In vitro penetration tests were conducted by using Franz diffusion cells and placing porcine ear skin and iso-propanol in the receptor compartment. The RP concentration in the skin layers was analyzed by high performance liquid chromatography, and a Zeta-Sizer system was employed for measurement of the the particle size distribution. The penetration tests revealed a large difference between the vehicles in terms of the RP concentrations in each skin layer. The classic gel cream furnished better RP penetration in both the stratum corneum and the epidermis without stratum corneum + dermis, as compared to the self-nanoemulsifying system. The two vehicles displayed the same particle size (between 100 and 200 nm). Better understanding of RP skin delivery using different vehicles has been acquired, and the importance of evaluating the efficacy of nanocosmetics. Results from the present study should also contribute to the assessment of commercial self-nanoemulsifying systems with potential application in the facile production of nanoemulsions.

Genetic Control of Mosquitoes: population suppression strategies

Over the last two decades, morbidity and mortality from malaria and dengue fever among other pathogens are an increasing Public Health problem. The increase in the geographic distribution of vectors is accompanied by the emergence of viruses and diseases in new areas. There are insufficient specific therapeutic drugs available and there are no reliable vaccines for malaria or dengue, although some progress has been achieved, there is still a long way between its development and actual field use. Most mosquito control measures have failed to achieve their goals, mostly because of the mosquito's great reproductive capacity and genomic flexibility. Chemical control is increasingly restricted due to potential human toxicity, mortality in no target organisms, insecticide resistance, and other environmental impacts. Other strategies for mosquito control are desperately needed. The Sterile Insect Technique (SIT) is a species-specific and environmentally benign method for insect population suppression, it is based on mass rearing, radiation mediated sterilization, and release of a large number of male insects. Releasing of Insects carrying a dominant lethal gene (RIDL) offers a solution to many of the drawbacks of traditional SIT that have limited its application in mosquitoes while maintaining its environmentally friendly and species-specific utility. The self-limiting nature of sterile mosquitoes tends to make the issues related to field use of these somewhat less challenging than for self-spreading systems characteristic of population replacement strategies. They also are closer to field use, so might be appropriate to consider first. The prospect of genetic control methods against mosquito vectored human diseases is rapidly becoming a reality, many decisions will need to be made on a national, regional and international level regarding the biosafety, social, cultural and ethical aspects of the use and deployment of these vector control methods.

Structural, Spectroscopic (NMR, IR, and Raman), and DFT Investigation of the Self-Assembled Nanostructure of Pravastatin-LDH (Layered Double Hydroxides) Systems

Layered double hydroxide (LDH) nanocontainers, suitable as carriers for anionic drugs, were intercalated with Pravastatin drug using magnesium-aluminum and zinc-aluminum in a M-II/Al molar ratio equal 2 and different Al3+/Pravastatin molar ratios. Postsynthesis treatments were used in order to increase the materials crystallinity. Hybrid materials were characterized by a set of physical chemical techniques: chemical elemental analysis, X-ray diffraction (XRD), mass coupled thermal analyses, vibrational infrared and Raman spectroscopies, and solid-state C-13 nuclear magnetic resonance (NMR). Results were interpreted in light of computational density functional theory (DFT) calculations performed for Sodium Pravastatin in order to assign the data obtained for the LDH intercalated materials. XRD peaks of LDH-Pravastatin material and the one-dimensional (1D) electron density map pointed out to a bilayer arrangement of Pravastatin in the interlayer region, where its associated carboxylate and vicinal hydroxyl groups are close to the positive LDH. The structural organization observed for the stacked assembly containing the unsymmetrical and bulky monoanion Pravastatin and LDH seems to be promoted by a self-assembling process, in which local interactions are maximized and chloride ion cointercalation is required. It is observed a high similarity among vibrational and C-13 NMR spectra of Na-Pravastatin and LDH-Pravastatin materials. Those features indicate that the intercalation preserves the drug structural integrity. Spectroscopic techniques corroborate the nature of the guest species and their arrangement between the inorganic layers. Changes related to carboxylate, alcohol, and olefinic moieties are observed in both vibrational Raman and C-13 NMR spectra after the drug intercalation. Thus, Pravastatin ions are forced to be arranged as head to tail through intermolecular hydrogen bonding between adjacent organic species. The thermal decomposition profile of the hybrid samples is distinct of that one observed for Na-Pravastatin salt, however, with no visible increase in the thermal behavior when the organic anion is sequestrated within LDH gap.

Influence of the deposition parameters on the morphology and electrical conductivity of PANI/PSS self-assembled films

The influence of deposition parameters, namely polymer concentration and pH of the deposition solution, cleaning, and drying steps on the morphology and electrical characteristics of polyaniline and sulfonated polystyrene (PANI/PSS) nanostructured films deposited by the self-assembly technique is evaluated by UV-Vis spectroscopy, optical and atomic force microscopy, and electrical resistance measurements. It is found that stirring the cleaning solution during the cleaning step is crucial for obtaining homogenous films. Stirring of the cleaning solution also influences the amount of PANI adsorbed in the films. In this regard, the drying process seems to be less critical since PANI amount and film thickness are similar in films dried with N-2 flow or with an absorbent tissue. It is observed, however, that drying with N-2 flow results in rougher films. As an additional point, an assessment of the influence of the deposition method (manual versus mechanical) on the film characteristics was carried out. A significant difference on the amount of PANI and film thickness between films prepared by different human operators and by a homemade mechanical device was observed. The variability in film thickness and PANI adsorbed amount is smaller in films mechanically assembled. (c) 2007 Elsevier B.V. All rights reserved.

MHD numerical simulations of colliding winds in massive binary systems - I. Thermal versus non-thermal radio emission

In the past few decades detailed observations of radio and X-ray emission from massive binary systems revealed a whole new physics present in such systems. Both thermal and non-thermal components of this emission indicate that most of the radiation at these bands originates in shocks. O and B-type stars and WolfRayet (WR) stars present supersonic and massive winds that, when colliding, emit largely due to the freefree radiation. The non-thermal radio and X-ray emissions are due to synchrotron and inverse Compton processes, respectively. In this case, magnetic fields are expected to play an important role in the emission distribution. In the past few years the modelling of the freefree and synchrotron emissions from massive binary systems have been based on purely hydrodynamical simulations, and ad hoc assumptions regarding the distribution of magnetic energy and the field geometry. In this work we provide the first full magnetohydrodynamic numerical simulations of windwind collision in massive binary systems. We study the freefree emission characterizing its dependence on the stellar and orbital parameters. We also study self-consistently the evolution of the magnetic field at the shock region, obtaining also the synchrotron energy distribution integrated along different lines of sight. We show that the magnetic field in the shocks is larger than that obtained when the proportionality between B and the plasma density is assumed. Also, we show that the role of the synchrotron emission relative to the total radio emission has been underestimated.

Transcatheter aortic valve implantation with a self-expanding nitinol bioprosthesis: Prediction of the Need for Permanent Pacemaker Using Simple Baseline and Procedural Characteristics

Objective: To ascertain incidence and predictors of new permanent pacemaker (PPM) following transcatheter aortic valve implantation (TAVI) with the self-expanding aortic bioprosthesis. Background: TAVI with the Medtronic Corevalve (MCV) Revalving System (Medtronic, Minneapolis, MN) has been associated with important post-procedural conduction abnormalities and frequent need for PPM. Methods: Overall, 73 consecutive patients with severe symptomatic AS underwent TAVI with the MCV at two institutions; 10 patients with previous pacemaker and 3 patients with previous aortic valve replacement were excluded for this analysis. Clinical, echocardiographic, and procedural data were collected prospectively in a dedicated database. A standard 12-lead ECG was recorded in all patients at baseline, after the procedure and predischarge. Decision to implant PPM was taken according to current guidelines. Logistic multivariable modeling was applied to identify independent predictors of PPM at discharge. Results: Patients exhibited high-risk features as evidenced by advanced age (mean = 82.1 +/- 6.2 years) and high surgical scores (logistic EuroSCORE 23.0 +/- 12.8%, STS score 9.4 +/- 6.9%). The incidence of new PPM was 28.3%. Interventricular septum thickness and logistic Euroscore were the baseline independent predictors of PPM. When procedural variables were included, the independent predictors of PPM were interventricular septum thickness (OR 0.52; 95% CI 0.320.85) and the distance between noncoronary cusp and the distal edge of the prosthesis (OR 1.37; 95% CI 1.031.83). Conclusions: Conduction abnormalities are frequently observed after TAVI with self-expandable bioprosthesis and definitive pacing is required in about a third of the patients, with a clear association with depth of implant and small interventricular septum thickness. (c) 2011 Wiley Periodicals, Inc.

A novel self consistent calculation approach for the capacitance-voltage characteristics of semiconductor quantum wire transistors based on a split-gate configuration

Purpose - The purpose of this paper is to develop an efficient numerical algorithm for the self-consistent solution of Schrodinger and Poisson equations in one-dimensional systems. The goal is to compute the charge-control and capacitance-voltage characteristics of quantum wire transistors. Design/methodology/approach - The paper presents a numerical formulation employing a non-uniform finite difference discretization scheme, in which the wavefunctions and electronic energy levels are obtained by solving the Schrodinger equation through the split-operator method while a relaxation method in the FTCS scheme ("Forward Time Centered Space") is used to solve the two-dimensional Poisson equation. Findings - The numerical model is validated by taking previously published results as a benchmark and then applying them to yield the charge-control characteristics and the capacitance-voltage relationship for a split-gate quantum wire device. Originality/value - The paper helps to fulfill the need for C-V models of quantum wire device. To do so, the authors implemented a straightforward calculation method for the two-dimensional electronic carrier density n(x,y). The formulation reduces the computational procedure to a much simpler problem, similar to the one-dimensional quantization case, significantly diminishing running time.

The sigma-isotypic decomposition and the sigma-index of reversible-equivariant systems

This work is concerned with dynamical systems in presence of symmetries and reversing symmetries. We describe a construction process of subspaces that are invariant by linear Gamma-reversible-equivariant mappings, where Gamma is the compact Lie group of all the symmetries and reversing symmetries of such systems. These subspaces are the sigma-isotypic components, first introduced by Lamb and Roberts in (1999) [10] and that correspond to the isotypic components for purely equivariant systems. In addition, by representation theory methods derived from the topological structure of the group Gamma, two algebraic formulae are established for the computation of the sigma-index of a closed subgroup of Gamma. The results obtained here are to be applied to general reversible-equivariant systems, but are of particular interest for the more subtle of the two possible cases, namely the non-self-dual case. Some examples are presented. (C) 2011 Elsevier BM. All rights reserved.

CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy corrections

We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme [L.G. Ferreira, M. Marques, L.K. Teles, Phys. Rev. B 78 (2008) 125116] to obtain corrected band gaps and band offsets. Our calculations include the spin-orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8-1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications. (C) 2012 Elsevier B.V. All rights reserved.

Self-consistency in non-extensive thermodynamics of highly excited hadronic states

The self-consistency of a thermodynamical theory for hadronic systems based on the non-extensive statistics is investigated. We show that it is possible to obtain a self-consistent theory according to the asymptotic bootstrap principle if the mass spectrum and the energy density increase q-exponentially. A direct consequence is the existence of a limiting effective temperature for the hadronic system. We show that this result is in agreement with experiments. (C) 2012 Elsevier B.V. All rights reserved.

Texture descriptor based on partially self-avoiding deterministic walker on networks

Texture image analysis is an important field of investigation that has attracted the attention from computer vision community in the last decades. In this paper, a novel approach for texture image analysis is proposed by using a combination of graph theory and partially self-avoiding deterministic walks. From the image, we build a regular graph where each vertex represents a pixel and it is connected to neighboring pixels (pixels whose spatial distance is less than a given radius). Transformations on the regular graph are applied to emphasize different image features. To characterize the transformed graphs, partially self-avoiding deterministic walks are performed to compose the feature vector. Experimental results on three databases indicate that the proposed method significantly improves correct classification rate compared to the state-of-the-art, e.g. from 89.37% (original tourist walk) to 94.32% on the Brodatz database, from 84.86% (Gabor filter) to 85.07% on the Vistex database and from 92.60% (original tourist walk) to 98.00% on the plant leaves database. In view of these results, it is expected that this method could provide good results in other applications such as texture synthesis and texture segmentation. (C) 2012 Elsevier Ltd. All rights reserved.

Comparative study of classic friction among different archwire ligation systems

OBJECTIVE: To describe and compare three alternative methods for controlling classical friction: Self-ligating brackets (SLB), special brackets (SB) and special elastomeric ligatures (SEB). METHODS: The study compared Damon MX, Smart Clip, In-Ovation and Easy Clip self-ligating bracket systems, the special Synergy brackets and Morelli's twin bracket with special 8-shaped elastomeric ligatures. New and used Morelli brackets with new and used elastomeric ligatures were used as control. All brackets had 0.022 x 0.028-in slots. 0.014-in nickel-titanium and stainless steel 0.019 x 0.025-in wires were tied to first premolar steel brackets using each archwire ligation method and pulled by an Instron machine at a speed of 0.5 mm/minute. Prior to the mechanical tests the absence of binding in the device was ruled out. Statistical analysis consisted of the Kruskal-Wallis test and multiple non-parametric analyses at a 1% significance level. RESULTS: When a 0.014-in archwire was employed, all ligation methods exhibited classical friction forces close to zero, except Morelli brackets with new and old elastomeric ligatures, which displayed 64 and 44 centiNewtons, respectively. When a 0.019 x 0.025-in archwire was employed, all ligation methods exhibited values close to zero, except the In-Ovation brackets, which yielded 45 cN, and the Morelli brackets with new and old elastomeric ligatures, which displayed 82 and 49 centiNewtons, respectively. CONCLUSIONS: Damon MX, Easy Clip, Smart Clip, Synergy bracket systems and 8-shaped ligatures proved to be equally effective alternatives for controlling classical friction using 0.014-in nickel-titanium archwires and 0.019 x 0.025-in steel archwires, while the In-Ovation was efficient with 0.014-in archwires but with 0.019 x 0.025-in archwires it exhibited friction that was similar to conventional brackets with used elastomeric ligatures.

Study of the Influence of Localized Vibrational Modes in Charge Transport Properties at Nanoscale Systems.

In molecular and atomic devices the interaction between electrons and ionic vibrations has an important role in electronic transport. The electron-phonon coupling can cause the loss of the electron's phase coherence, the opening of new conductance channels and the suppression of purely elastic ones. From the technological viewpoint phonons might restrict the efficiency of electronic devices by energy dissipation, causing heating, power loss and instability. The state of the art in electron transport calculations consists in combining ab initio calculations via Density Functional Theory (DFT) with Non-Equilibrium Green's Function formalism (NEGF). In order to include electron-phonon interactions, one needs in principle to include a self-energy scattering term in the open system Hamiltonian which takes into account the effect of the phonons over the electrons and vice versa. Nevertheless this term could be obtained approximately by perturbative methods. In the First Born Approximation one considers only the first order terms of the electronic Green's function expansion. In the Self-Consistent Born Approximation, the interaction self-energy is calculated with the perturbed electronic Green's function in a self-consistent way. In this work we describe how to incorporate the electron-phonon interaction to the SMEAGOL program (Spin and Molecular Electronics in Atomically Generated Orbital Landscapes), an ab initio code for electronic transport based on the combination of DFT + NEGF. This provides a tool for calculating the transport properties of materials' specific system, particularly in molecular electronics. Preliminary results will be presented, showing the effects produced by considering the electron-phonon interaction in nanoscale devices.

Dynamic texture analysis and segmentation using deterministic partially self-avoiding walks

Dynamic texture is a recent field of investigation that has received growing attention from computer vision community in the last years. These patterns are moving texture in which the concept of selfsimilarity for static textures is extended to the spatiotemporal domain. In this paper, we propose a novel approach for dynamic texture representation, that can be used for both texture analysis and segmentation. In this method, deterministic partially self-avoiding walks are performed in three orthogonal planes of the video in order to combine appearance and motion features. We validate our method on three applications of dynamic texture that present interesting challenges: recognition, clustering and segmentation. Experimental results on these applications indicate that the proposed method improves the dynamic texture representation compared to the state of the art.