Synthesis, spectroscopic characterization and molecular modeling of a tetranuclear platinum(II) complex with thiazolidine-4-carboxylic acid

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

Modeling hourly and daily fractions of UV, PAR and NIR to global solar radiation under various sky conditions at Botucatu, Brazil

In this analysis, using available hourly and daily radiometric data performed at Botucatu, Brazil, several empirical models relating ultraviolet (UV), photosynthetically active (PAR) and near infrared (NIR) solar global components with solar global radiation (G) are established. These models are developed and discussed through clearness index K(T) (ratio of the global-to-extraterrestrial solar radiation). Results obtained reveal that the proposed empirical models predict hourly and daily values accurately. Finally. the overall analysis carried Out demonstrates that the sky conditions are more important in developing correlation models between the UV component and the global solar radiation. The linear regression models derived to estimate PAR and NIR components may be obtained without sky condition considerations within a maximum variation of 8%. In the case of UV, not taking into consideration the sky condition may cause a discrepancy of up to 18% for hourly values and 15% for daily values. (C) 2008 Elsevier Ltd. All rights reserved.

Challenges of modeling depth-integrated marine primary productivity over multiple decades: A case study at BATS and HOT

The performance of 36 models (22 ocean color models and 14 biogeochemical ocean circulation models (BOGCMs)) that estimate depth-integrated marine net primary productivity (NPP) was assessed by comparing their output to in situ (14)C data at the Bermuda Atlantic Time series Study (BATS) and the Hawaii Ocean Time series (HOT) over nearly two decades. Specifically, skill was assessed based on the models' ability to estimate the observed mean, variability, and trends of NPP. At both sites, more than 90% of the models underestimated mean NPP, with the average bias of the BOGCMs being nearly twice that of the ocean color models. However, the difference in overall skill between the best BOGCM and the best ocean color model at each site was not significant. Between 1989 and 2007, in situ NPP at BATS and HOT increased by an average of nearly 2% per year and was positively correlated to the North Pacific Gyre Oscillation index. The majority of ocean color models produced in situ NPP trends that were closer to the observed trends when chlorophyll-alpha was derived from high-performance liquid chromatography (HPLC), rather than fluorometric or SeaWiFS data. However, this was a function of time such that average trend magnitude was more accurately estimated over longer time periods. Among BOGCMs, only two individual models successfully produced an increasing NPP trend (one model at each site). We caution against the use of models to assess multiannual changes in NPP over short time periods. Ocean color model estimates of NPP trends could improve if more high quality HPLC chlorophyll-alpha time series were available.

Modeling and identification of fertility maps using artificial neural networks

The application of agricultural fertilizers using variable rates along the field can be made through fertility maps previously elaborated or through real-time sensors. In most of the cases applies maps previously elaborated. These maps are identified from analyzes done in soil samples collected regularly (a sample for each field cell) or irregularly along the field. At the moment, mathematical interpolation methods such as nearest neighbor, local average, weighted inverse distance, contouring and kriging are used for predicting the variables involved with elaboration of fertility maps. However, some of these methods present deficiencies that can generate different fertility maps for a same data set. Moreover, such methods can generate inprecise maps to be used in precision farming. In this paper, artificial neural networks have been applied for elaboration and identification of precise fertility maps which can reduce the production costs and environmental impacts.

Identification of synchronous machine parameters using load rejection test data

This work shows a computational methodology for the determination of synchronous machines parameters using load rejection test data. By machine modeling one can obtain the quadrature parameters through a load rejection under an arbitrary reference, reducing the present difficulties. The proposed method is applied to a real machine.

Modeling energy utilization and growth parameter description for broiler chickens

Two experiments were conducted to develop and evaluate a model to estimate ME requirements and determine Gompertz growth parameters for broilers. The first experiment was conducted to determine maintenance energy requirements and the efficiencies of energy utilization for fat and protein deposition. Maintenance ME (ME m) requirements were estimated to be 157.8, 112.1, and 127.2 kcal of ME/kg 0.75 per day for broilers at 13, 23, and 32°C, respectively. Environmental temperature (T) had a quadratic effect on maintenance requirements (ME m = 307.87 - 15.63T + 0.3105T 2; r 2= 0.93). Energy requirements for fat and protein deposition were estimated to be 13.52 and 12.59 kcal of ME/g, respectively. Based on these coefficients, a model was developed to calculate daily ME requirements: ME = BW 0.75 (307.87 - 15.63T + 0.3105 T 2) + 13.52 G f + 12.59 G p. This model considers live BW, the effects of environmental temperature, and fractional fat (G f) and protein (G p) deposition. The second experiment was carried out to estimate the growth parameters of Ross broilers and to collect data to evaluate the ME requirement model proposed. Live BW, empty feather-free carcass, weight of the feathers, and carcass chemical compositions were analyzed until 16 wk of age. Parameters of Gompertz curves for each component were estimated. Males had higher growth potential and higher capacity to deposit nutrients than females, except for fat deposition. Data of BW and body composition collected in this experiment were fitted into the energy model proposed herein and the equations described by Emmans (1989) and Chwalibog (1991). The daily ME requirements estimated by the model determined in this study were closer to the ME intake observed in this trial compared with other models. ©2005 Poultry Science Association, Inc.

Evolutionary modeling of larval dispersal in blowflies using non-uniform cellular automata

When the food supply flnishes, or when the larvae of blowflies complete their development and migrate prior to the total removal of the larval substrate, they disperse to find adequate places for pupation, a process known as post-feeding larval dispersal. Based on experimental data of the Initial and final configuration of the dispersion, the reproduction of such spatio-temporal behavior is achieved here by means of the evolutionary search for cellular automata with a distinct transition rule associated with each cell, also known as a nonuniform cellular automata, and with two states per cell in the lattice. Two-dimensional regular lattices and multivalued states will be considered and a practical question is the necessity of discovering a proper set of transition rules. Given that the number of rules is related to the number of cells in the lattice, the search space is very large and an evolution strategy is then considered to optimize the parameters of the transition rules, with two transition rules per cell. As the parameters to be optimized admit a physical interpretation, the obtained computational model can be analyzed to raise some hypothetical explanation of the observed spatiotemporal behavior. © 2006 IEEE.

Comparative analysis between experimental characterization results and numerical fdtd modeling of self-assembled photonic crystals

This paper presents a comparative analysis between the experimental characterization and the numerical simulation results for a three-dimensional FCC photonic crystal (PhC) based on a self-assembly synthesis of monodispersive latex spheres. Specifically, experimental optical characterization, by means of reflectance measurements under variable angles over the lattice plane family [1,1, 1], are compared to theoretical calculations based on the Finite Di®erence Time Domain (FDTD) method, in order to investigate the correlation between theoretical predictions and experimental data. The goal is to highlight the influence of crystal defects on the achieved performance.

Geometric modeling from the medical images in the CAD system to support prosthesis design

This paper presents an individual designing prosthesis for surgical use and proposes a methodology for such design through mathematical extrapolation of data from digital images obtained via tomography of individual patient's bones. Individually tailored prosthesis designed to fit particular patient requirements as accurately as possible should result in more successful reconstruction, enable better planning before surgery and consequently fewer complications during surgery. Fast and accurate design and manufacture of personalized prosthesis for surgical use in bone replacement or reconstruction is potentially feasible through the application and integration of several different existing technologies, which are each at different stages of maturity. Initial case study experiments have been undertaken to validate the research concepts by making dimensional comparisons between a bone and a virtual model produced using the proposed methodology and a future research directions are discussed.

Modeling the growth of LT and TL-oriented fatigue cracks in longitudinally and transversely pre-strained Al 2524-T3 alloy

The aluminum alloy 2524 (Al-Cu-Mg) was developed during the 90s mainly to be employed in aircraft fuselage panels, replacing the standard Al 2024. In the present analysis the fatigue crack growth (FCG) behavior of 2524-T3 was investigated, regarding the influence of three parameters: load ratio, pre strain and crack plane orientation of the material. The pre strain of aluminum alloys is usually performed in order to obtain a more homogeneous precipitates distribution, accompanied by an increase in the yield strength. In this work, it was evaluated the resistance of Al 2524-T3 sheet samples to the fatigue crack growth, having L-T and T-L crack orientations. FCG tests were performed under constant amplitude loading at three distinct positive load ratios. The three material conditions were tested: as received(AR), pre strained longitudinally (SL) and transversally (ST) in relation to rolling direction. In order to describe FCG behavior, two-parameter kinetic equations were compared: a Paris-type potential model and a new exponential equation introduced in a previous work conducted by our research group. It was observed that the exponential model, which takes into account the deviations from linearity presented by da/dN versus AK data, describes more adequately the FCG behavior of Al 224-T3 in relation to load ratio, pre strain effects and crack plane orientation. © 2011 Published by Elsevier Ltd.

Hyaluronidase from the venom of the social wasp Polybia paulista (Hymenoptera, Vespidae): Cloning, structural modeling, purification, and immunological analysis

In this study, we describe the cDNA cloning, sequencing, and 3-D structure of the allergen hyaluronidase from Polybia paulista venom (Pp-Hyal). Using a proteomic approach, the native form of Pp-Hyal was purified to homogeneity and used to produce a Pp-specific polyclonal antibody. The results revealed that Pp-Hyal can be classified as a glycosyl hydrolase and that the full-length Pp-Hyal cDNA (1315 bp; GI: 302201582) is similar (80-90%) to hyaluronidase from the venoms of endemic Northern wasp species. The isolated mature protein is comprised of 338 amino acids, with a theoretical pI of 8.77 and a molecular mass of 39,648.8 Da versus a pI of 8.13 and 43,277.0 Da indicated by MS. The Pp-Hyal 3D-structural model revealed a central core (α/β)7 barrel, two sulfide bonds (Cys 19-308 and Cys 185-197), and three putative glycosylation sites (Asn79, Asn187, and Asn325), two of which are also found in the rVes v 2 protein. Based on the model, residues Ser299, Asp107, and Glu109 interact with the substrate and potential epitopes (five conformational and seven linear) located at surface-exposed regions of the structure. Purified native Pp-Hyal showed high similarity (97%) with hyaluronidase from Polistes annularis venom (Q9U6V9). Immunoblotting analysis confirmed the specificity of the Pp-Hyal-specific antibody as it recognized the Pp-Hyal protein in both the purified fraction and P. paulista crude venom. No reaction was observed with the venoms of Apis mellifera, Solenopsis invicta, Agelaia pallipes pallipes, and Polistes lanio lanio, with the exception of immune cross-reactivity with venoms of the genus Polybia (sericea and ignobilis). Our results demonstrate cross-reactivity only between wasp venoms from the genus Polybia. The absence of cross-reactivity between the venoms of wasps and bees observed here is important because it allows identification of the insect responsible for sensitization, or at least of the phylogenetically closest insect, in order to facilitate effective immunotherapy in allergic patients. © 2013 Elsevier Ltd.

Three-dimensional modeling and highly refined mesh generation of the aorta artery and its tunics

This paper describes strategies and techniques to perform modeling and automatic mesh generation of the aorta artery and its tunics (adventitia, media and intima walls), using open source codes. The models were constructed in the Blender package and Python scripts were used to export the data necessary for the mesh generation in TetGen. The strategies proposed are able to provide meshes of complicated and irregular volumes, with a large number of mesh elements involved (12,000,000 tetrahedrons approximately). These meshes can be used to perform computational simulations by Finite Element Method (FEM). © Published under licence by IOP Publishing Ltd.

Small-angle X-ray scattering and structural modeling of full-length: Cellobiohydrolase I from Trichoderma harzianum

Cellobiohydrolases hydrolyze cellulose releasing cellobiose units. They are very important for a number of biotechnological applications, such as, for example, production of cellulosic ethanol and cotton fiber processing. The Trichoderma cellobiohydrolase I (CBH1 or Cel7A) is an industrially important exocellulase. It exhibits a typical two domain architecture, with a small C-terminal cellulose-binding domain and a large N-terminal catalytic core domain, connected by an O-glycosylated linker peptide. The mechanism by which the linker mediates the concerted action of the two domains remains a conundrum. Here, we probe the protein shape and domain organization of the CBH1 of Trichoderma harzianum (ThCel7A) by small angle X-ray scattering (SAXS) and structural modeling. Our SAXS data shows that ThCel7A linker is partially-extended in solution. Structural modeling suggests that this linker conformation is stabilized by inter- and intra-molecular interactions involving the linker peptide and its O-glycosylations. © 2013 Springer Science+Business Media Dordrecht.

Cellular automata-based spatial dynamic modeling for analyzing urban land use change

This paper analyzes land use change in Rio Claro City and its surroundings, located in the southeastern state of Sao Paulo, in the period from 1988 to 1995, using air-borne digital imagery and a cellular automata model. The simulation experiment was carried out in the Dinamica EGO platform and the results revealed a constrained urban sprawl, resulting from both the densification of residential areas implemented in previous years and the economic recession that led to an internal financial crisis in Brazil during the early 1990s. The simulation outputs were validated using a multi-resolution procedure based on a fuzzy similarity index and showed a satisfactory fitness in relation to the historical reference data. © 2013 IEEE.

Indirect georeferencing of terrestrial laser scanning data using control lines

An indirect method for the georeferencing of 3D point clouds obtained with terrestrial laser scanning (TLS) data using control lines is presented. This technique could be used for rapid data acquisition where resources do not permit the use of expensive navigation sensors or the placement of pre-signalised targets. The most important characteristic is the development of a mathematical model based on the principle that the direction vector of the TLS straight line is coplanar with the plane defined by the origin of the TLS system, one endpoint of a control line and the direction vector of the control line in the ground reference coordinate system. The transformation parameters are estimated by minimising the distance between the control lines and their corresponding TLS straight lines. The proposed method was tested using both simulated and real data, and the advantages of this new approach are compared with conventional surveying methods. © 2013 This article is a U.S. Government work and is in the public domain in the USA.