Multiple minima hypersurfaces procedures for biomimetic ligands screening

In this work the interaction of the pesticide carbaryl with two groups of biomimetic ligands, peptides and MIPs was screened by multiple minima hypersurfaces (MMH) procedures, through the AM1 semiempirical method. Data related to the properties of the molecular association of the complex biomimetic ligand-pesticide were obtained and compared with another molecular modeling algorithm named Leapfrog, as included in the Sybyl software package, and experimental results from the literature, remarking good correlation between them. All important MMH program parameters (cells number, box size, conformers) were studied and optimized with the aim of getting the minimum computation time without losing the correlation with experimental data. The data demonstrated that MMH approach can be used as a fast biomimetic ligand screening tool for MIPs. In the case of peptides the computation time was not comparable with the molecular dynamics methods conventionally used for this approach. © 2011 Springer Science+Business Media B.V.

Aplicabilidade da alga cianofícea Spirulina maxima como ingrediente em petfood: avaliação de ação antioxidante e imunológica em cães

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Planejamento de reativos em sistemas de energia elétrica através de um algoritmo de Branch-and-Bound não linear

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Reproduction of Meloidogyne enterolobii in rootstocks and cucumber hybrids

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Multikink solutions and deformed defects

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Exploratory study of electromyographic behavior of the vastus medialis and vastus lateralis at neuromuscular fatigue onset

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Solar Forcing of Gulf of California Climate During The Past 2000 Yr Suggested by Diatoms and Silicoflagellates

High-resolution records of the past 2000 yr are compared in a north–south transect (28° N to 24° N) of three cores from the eastern slopes of the Guaymas, Carmen, and Pescadero Basins of the Gulf of California (hereafter referred to as the “Gulf”). Evenly-spaced samples from the varved sediments in each core allow sample resolution ranging from ∼ 16 to ∼ 37 yr. Diatoms and silicoflagellates capture the seasonal variation between a late fall to early spring period of high biosiliceous productivity, that is driven by northwest winds, and a summer period of warmer, more stratified waters during which these winds slacken and/or reverse direction (monsoonal flow). As these winds decrease, tropical waters enter the Gulf and spread northward. Individual samples represent a composite of 7 to 23 yr of deposition and are assumed to record the relative dominance of the winter vs. summer floral components. Intervals of enhanced summer incursion of tropical waters, alternating with periods of increased late fall to early spring biosiliceous productivity are recorded in all three cores. Regularly spaced cycles (∼ 100 yr duration) of Octactis pulchra, a silicoflagellate proxy for lower SST and high productivity, and Azpeitia nodulifera, a tropical diatom, occur between ∼ A.D. 400 and ∼ 1700 in the more nearshore Carmen Basin core, NH01-21 (26.3° N), suggesting a possible solar influence on coastal upwelling. Cores BAM80 E-17 (27.9° N) and NH01-26 (24.3° N) contain longer-duration cycles of diatoms and silicoflagellates. The early part of Medieval Climate Anomaly (∼ A.D. 900 to 1200) is characterized by two periods of reduced productivity (warmer SST) with an intervening high productivity (cool) interval centered at ∼ A.D. 1050. Reduced productivity and higher SST also characterize the record of the last ∼ 100 to 200 yr in these cores. Solar variability appears to be driving productivity cycles, as intervals of increased radiocarbon production (sunspot minima) correlate with intervals of enhanced productivity. It is proposed that increased winter cooling of the atmosphere above southwest U.S. during sunspot minima causes intensification of the northwest winds that blow down the Gulf during the late fall to early spring, leading to intensified overturn of surface waters and enhanced productivity. A new silicoflagellate species, Dictyocha franshepardii Bukry, is described and illustrated.

Development and characterization of light-emitting diodes (LEDs) based on ruthenium complex single layer for transparent displays

In this work, two ruthenium complexes, [Ru(bpy)(3)](PF6)(2) and [Ru(ph2phcn)(3)](PF6)(2) in poly(inethylinethacrylate) matrix were employed to build single-layer light-emitting electrochemical cells by spin coating on indium tin oxide substrate. In both cases the electroluminescence spectra exhibit a relatively broad band with maxima near to 625 rim and CIE (x, y) color coordinates of (0.64, 0.36), which are comparable with the photoluminescence data in the same medium. The best result was obtained with the [Ru(bpy)(3)](PF6)(2) device where the optical output power approaches 10 mu W at the band maximum with a wall-plug efficiency higher than 0.03%. The lowest driving voltage is about 4 V for an electrical current of 20 mA. (c) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Macrofaunal abundance and composition on the West Antarctic Peninsula continental shelf: Evidence for a sediment `food bank` and similarities to deep-sea habitats

To assess the impact and fate of the summer phytoplankton bloom on Antarctic benthos, we evaluated temporal and spatial patterns in macrofaunal abundance and taxonomic composition along a transect crossing the West Antarctic Peninsula (WAP) continental shelf As part of the FOODBANCS project, we sampled three sites at 550-625 m depths during five cruises occurring in November 1999, February-March 2000, June 2000, October 2000 and March 2001. We used a combination of megacore and box-core samplers to take 81 samples, and collected over 30,000 macrofaunal individuals, one of the largest sampling efforts on the Antarctic shelf to date. Comparison of the two sampling methodologies (box core and megacore) indicates similar macrofaunal densities, but with significant differences in taxonomic composition, a reflection of the different spatial scales of sampling. Macrorfaunal abundances on the WAP shelf were relatively high compared to other Antarctic shelf settings. At two of the three sampling sites, macrofaunal abundance remained constant throughout the year, which is consistent with the presence of a sediment `food bank`. Differences were observed in taxonomic composition at the site closest to the coast (Station A), driven by higher abundances of subsurface-deposit feeders. A significant temporal response was observed in the ampharetid polychaetes at Station A, with an abundance peak in the late fall post-bloom period; this may have resulted from juvenile recruitment during the summer bloom. Familial composition of macrofaunal polychaetes on the WAP shelf is more closely related to deep-sea abyssal fauna than to other shelf regions, and we hypothesize that this is a result of both local ecological conditions (low temperatures) and a reflection of historical processes such as extinctions on the Antarctic shelf during previous glacial maxima followed by recolonization from the deep sea. (C) 2008 Elsevier Ltd. All rights reserved.

Accurate ab initio potential energy surfaces for the (3)A '' and (3)A ' electronic states of the O(P-3) plus HBr system

In this work, we report the construction of potential energy surfaces for the (3)A '' and (3)A' states of the system O(P-3) + HBr. These surfaces are based on extensive ab initio calculations employing the MRCI+Q/CBS+SO level of theory. The complete basis set energies were estimated from extrapolation of MRCI+Q/aug-cc-VnZ(-PP) (n = Q, 5) results and corrections due to spin-orbit effects obtained at the CASSCF/aug-cc-pVTZ(-PP) level of theory. These energies, calculated over a region of the configuration space relevant to the study of the reaction O(P-3) + HBr -> OH + Br, were used to generate functions based on the many-body expansion. The three-body potentials were interpolated using the reproducing kernel Hilbert space method. The resulting surface for the (3)A '' electronic state contains van der Waals minima on the entrance and exit channels and a transition state 6.55 kcal/mol higher than the reactants. This barrier height was then scaled to reproduce the value of 5.01 kcal/mol, which was estimated from coupled cluster benchmark calculations performed to include high-order and core-valence correlation, as well as scalar relativistic effects. The (3)A' surface was also scaled, based on the fact that in the collinear saddle point geometry these two electronic states are degenerate. The vibrationally adiabatic barrier heights are 3.44 kcal/mol for the (3)A '' and 4.16 kcal/mol for the (3)A' state. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4705428]

Kinetic and thermodynamic investigation of Arthrospira (Spirulina) platensis fed-batch cultivation in a tubular photobioreactor using urea as nitrogen source

BACKGROUND: Fed-batch culture allows the cultivation of Arthrospira platensis using urea as nitrogen source. Tubular photobioreactors substantially increase cell growth, but the successful use of this cheap nitrogen source requires a knowledge of the kinetic and thermodynamic parameters of the process. This work aims at identifying the effect of two independent variables, temperature (T) and urea daily molar flow-rate (U), on cell growth, biomass composition and thermodynamic parameters involved in this photosynthetic cultivation. RESULTS: The optimal values obtained were T = 32 degrees C and U = 1.16 mmol L-1 d-1, under which the maximum cell concentration was 4186 +/- 39 mg L-1, cell productivity 541 +/- 5 mg L-1 d-1 and yield of biomass on nitrogen 14.3 +/- 0.1 mg mg-1. Applying an Arrhenius-type approach, the thermodynamic parameters of growth (?H* = 98.2 kJ mol-1; ?S* = - 0.020 kJ mol-1 K-1; ?G* = 104.1 kJ mol-1) and its thermal inactivation (Delta H-D(0) =168.9 kJ mol-1; Delta S-D(0) = 0.459 kJ mol-1 K-1; Delta G(D)(0) =31.98 kJ mol-1) were estimated. CONCLUSIONS: To maximize cell growth T and U were simultaneously optimized. Biomass lipid content was not influenced by the experimental conditions, while protein content was dependent on both independent variables. Using urea as nitrogen source prevented the inhibitory effect already observed with ammonium salts. Copyright (c) 2012 Society of Chemical Industry

Early development, survival and growth rates of the giant clam Tridacna crocea (Bivalvia: Tridacnidae)

Tridacnid clams are conspicuous inhabitants of Indo-Pacific coral reefs and are traded and cultivated for the aquarium and food industries. In the present study, daily growth rates of larvae of the giant clam Tridacna crocea were determined in the laboratory during the first week of life. Adults were induced to spawn via intra-gonadal serotonin injection through the byssal orifice. After spawning oocytes were collected, fertilized and kept in 3 L glass beakers and raceways treated with antibiotics to avoid culture contamination. Larvae were fed twice with the microalga Isochrysis galbana and zooxanthellae were also offered twice during the veliger stage (days 4 and 6). Larval length was measured using a digitizing tablet coupled to a microcomputer. Larval mortality was exponential during the first 48 hours of life declining significantly afterwards. Mean growth rate was 11.3 mu m day-1, increasing after addition of symbionts to 18.0 mu m day-1. Survival increased to ca. 75% after the addition of zooxanthellae. The results describe the growth curve for T. crocea larvae and suggest that the acquisition of symbionts by larvae may be useful for larval growth and survival even before larvae have attained metamorphosis.

Experimental study on vortex-induced motions of a semi-submersible platform with four square columns, Part I: Effects of current incidence angle and hull appendages

An experimental study on Vortex-Induced Motion (VIM) of the semi-submersible platform concept with four square columns is presented. Model tests were carried out to check the influence of different headings and hull appendages (riser supports located at the pontoons; fairleads and the mooring stretches located vertically at the external column faces; and hard pipes located vertically at the internal column faces). The results comprise in-line, transverse and yaw motions, as well as combined motions in the XY plane, drag and lift forces and spectral analysis. The main results showed that VIM in the transverse direction occurred in a range of reduced velocity 4.0 up to 14.0 with amplitude peaks around reduced velocities around 7.0 and 8.0. The largest transverse amplitudes obtained were around 40% of the column width for 30 degrees and 45 degrees incidences. Another important result observed was a considerable yaw motion oscillation, in which a synchronization region could be identified as a resonance phenomenon. The largest yaw motions were verified for the 0 degrees incidence and the maxima amplitudes around 4.5 degrees. The hull appendages located at columns had the greatest influence on the VIM response of the semi-submersible. (C) 2012 Elsevier Ltd. All rights reserved.

Magnetic hyperthermia investigation of cobalt ferrite nanoparticles: Comparison between experiment, linear response theory, and dynamic hysteresis simulations

Considerable effort has been made in recent years to optimize materials properties for magnetic hyperthermia applications. However, due to the complexity of the problem, several aspects pertaining to the combined influence of the different parameters involved still remain unclear. In this paper, we discuss in detail the role of the magnetic anisotropy on the specific absorption rate of cobalt-ferrite nanoparticles with diameters ranging from 3 to 14 nm. The structural characterization was carried out using x-ray diffraction and Rietveld analysis and all relevant magnetic parameters were extracted from vibrating sample magnetometry. Hyperthermia investigations were performed at 500 kHz with a sinusoidal magnetic field amplitude of up to 68 Oe. The specific absorption rate was investigated as a function of the coercive field, saturation magnetization, particle size, and magnetic anisotropy. The experimental results were also compared with theoretical predictions from the linear response theory and dynamic hysteresis simulations, where exceptional agreement was found in both cases. Our results show that the specific absorption rate has a narrow and pronounced maxima for intermediate anisotropy values. This not only highlights the importance of this parameter but also shows that in order to obtain optimum efficiency in hyperthermia applications, it is necessary to carefully tailor the materials properties during the synthesis process. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4729271]

Experimental Comparison of Two Degrees-of-Freedom Vortex-Induced Vibration on High and Low Aspect Ratio Cylinders with Small Mass Ratio

Vortex-induced motion (VIM) is a specific way for naming the vortex-induced vibration (VIV) acting on floating units. The VIM phenomenon can occur in monocolumn production, storage and offloading system (MPSO) and spar platforms, structures presenting aspect ratio lower than 4 and unity mass ratio, i.e., structural mass equal to the displaced fluid mass. These platforms can experience motion amplitudes of approximately their characteristic diameters, and therefore, the fatigue life of mooring lines and risers can be greatly affected. Two degrees-of-freedom VIV model tests based on cylinders with low aspect ratio and small mass ratio have been carried out at the recirculating water channel facility available at NDF-EPUSP in order to better understand this hydro-elastic phenomenon. The tests have considered three circular cylinders of mass ratio equal to one and different aspect ratios, respectively L/D = 1.0, 1.7, and 2.0, as well as a fourth cylinder of mass ratio equal to 2.62 and aspect ratio of 2.0. The Reynolds number covered the range from 10 000 to 50 000, corresponding to reduced velocities from 1 to approximately 12. The results of amplitude and frequency in the transverse and in-line directions were analyzed by means of the Hilbert-Huang transform method (HHT) and then compared to those obtained from works found in the literature. The comparisons have shown similar maxima amplitudes for all aspect ratios and small mass ratio, featuring a decrease as the aspect ratio decreases. Moreover, some changes in the Strouhal number have been indirectly observed as a consequence of the decrease in the aspect ratio. In conclusion, it is shown that comparing results of small-scale platforms with those from bare cylinders, all of them presenting low aspect ratio and small mass ratio, the laboratory experiments may well be used in practical investigation, including those concerning the VIM phenomenon acting on platforms. [DOI: 10.1115/1.4006755]