Computer-aided design of a novel ligand for retinoic acid receptor in cancer chemotherapy

The isotypes of RAR and RXR are retinoic acid and retinoid X acid receptors, respectively, whose ligand-binding domain contains the ligand-dependent activation function, with distinct pharmacological targets for retinoids, involved in the treatment of various cancers and skin diseases. Due to the major challenge which cancer treatment and cure still imposes after many decades to the international scientific community, there is actually considerable interest in new ligands with increased bioactivity. We have focused on the retinoid acid receptor, which is considered an interesting target for drug design. In this work, we carried out density functional geometry optimizations, and different docking procedures. We performed screening in a large database (hundreds of thousands of molecules which we optimized at the AM1 level) yielding a set of potential bioactive ligands. A new ligand was selected and optimized at the B3LYP/6-31G* level. A flexible docking program was used to investigate the interactions between the receptor and the new ligand. The result of this work is compared with several crystallographic ligands of RAR. Our theoretically more bioactive new-ligand indicates stronger and more hydrogen bonds as well as hydrophobic interactions with the receptor. (c) 2005 Wiley Periodicals, Inc.

An esthetics rehabilitation with computer-aided design/ computer-aided manufacturing technology

This paper describes a case of a rehabilitation involving Computer Aided Design/Computer Aided Manufacturing (CAD-CAM) system in implant supported and dental supported prostheses using zirconia as framework. The CAD-CAM technology has developed considerably over last few years, becoming a reality in dental practice. Among the widely used systems are the systems based on zirconia which demonstrate important physical and mechanical properties of high strength, adequate fracture toughness, biocompatibility and esthetics, and are indicated for unitary prosthetic restorations and posterior and anterior framework. All the modeling was performed by using CAD-CAM system and prostheses were cemented using resin cement best suited for each situation. The rehabilitation of the maxillary arch using zirconia framework demonstrated satisfactory esthetic and functional results after a 12-month control and revealed no biological and technical complications. This article shows the important of use technology CAD/CAM in the manufacture of dental prosthesis and implant-supported.

Computer tools to aid the learning and design steps for photovoltaic systems

This paper presents novel simulation tools to assist the lecturers about learning processes on renewable energy sources, considering photovoltaic (PV) systems. The PV behavior, functionality and its interaction with power electronic converters are investigated in the simulation tools. The main PV output characteristics, I (current) versus V (voltage) and P (power) versus V (voltage), were implemented in the tools, in order to aid the users for the design steps. In order to verify the effectiveness of the developed tools the simulation results were compared with Matlab. Finally, a prototype was implemented with the purpose to compare the experimental results with the results from the proposed tools, validating its operational feasibility. © 2011 IEEE.

A utilização das tecnologias assistidas por computador como elemento de integração, pesquisa e desenvolvimento nas disciplinas de projeto para a engenharia e design

The use of technologies called computedassisted, such as CAD - (Computed Aided Design), CAM - (Computed Aided Manufacturing) and CNC - (Computed Numerical Control), increasingly demanded by the market, are needed in the teaching of subjects technical drawing and design courses for engineering and design. However its use findl barriers in the more conservative wing of the academy, who advocate the use of traditional drawing, for the settling of the concepts and the development of spatial reasoning. This study aimed to show the results obtained with the design and production of an apparatus for measuring a three-dimensional computer-aided milling machine, interaction, integration and consolidation of concepts, fully demonstrating that the learning of computer-assisted technology is possible, and its use is most appropriate, meaningful and productive, than the use of instruments in the classic design.

Computação gráfica: ferramenta didática de comunicação, design e produção

This paper aims to show some advantages brought by the computer graphics and inter-disciplinary communication within the academic institution UNESPBauru, using it as a teaching tool in undergraduate engineering and design. The communication in the classroom could be reconfigured through the adoption of new technologies by drawing a parallel between old and new programmatic contents, setting goals and parameters to improve communication between teacher and student, transferring and sediment of the given content and increasing production in quantity and complexity of work undertaken by students. As an example of computer graphics use, this work presents a final graduation work that was successful in the market, "Teardrop Trailer Caracol", as result of the final adoption of CAD technology as a teaching tool, design and production.

Análise e aferição de uma fresadora CNC através da utilização das tecnologias assistidas por computador, no escaneamento 3D de amostras e processamento de imagens

The use of computer-assisted technologies such as CAD - Computed Aided Design, CAM - Computed Aided Manufacturing, CAE - Computed Aided Engineering and CNC - Computed Numerical Control, are priorities in engineering and product designers. However, the dimensional measurement between the virtual and the real product design requires research, and dissemination procedures among its users. This work aims to use these technologies, through analysis and measurement of a CNC milling machine, designed and assembled in the university. Through the use of 3D scanning, and analyzing images of the machined samples, and its original virtual files, it was possible to compare the sizes of these samples in counterposition to the original virtual dimensions, we can state that the distortions between the real and virtual, are within acceptable limits for this type of equipment. As a secondary objective, this work seeks to disseminate and make more accessible the use of these technologies.

Implementação de CADD nos cursos de graduação em engenharia mecânica

This study aims to demonstrate the importance of computer-aided design and drafting (CADD) software for mechanical engineers. In addition, evaluate the software: Inventor 2015, Creo 3.0 and Solid Edge ST8, developed by consolidate companies in the market. In order to accomplish those goals, software application and its advantages will be demonstrated for the industry and for the academia. The evaluation process consists in modeling two mechanical assemblies, in order to compare functional aspects among the software. At the end, it is concluded that the learning of CADD software is of great importance also is the basis for using Computer-aided Engineering (CAE) and Computer-Aided Manufacturing (CAM) tools. Furthermore, it is suggested that Inventor and Solid Edge are more likely to be used in the academia

PDGF-B gene therapy accelerates bone engineering and oral implant osseointegration

Platelet-derived growth factor-BB (PDGF-BB) stimulates repair of healing-impaired chronic wounds such as diabetic ulcers and periodontal lesions. However, limitations in predictability of tissue regeneration occur due, in part, to transient growth factor bioavailability in vivo. Here, we report that gene delivery of PDGF-B stimulates repair of oral implant extraction socket defects. Alveolar ridge defects were created in rats and were treated at the time of titanium implant installation with a collagen matrix containing an adenoviral (Ad) vector encoding PDGF-B (5.5 x 10(8) or 5.5 x 10(9) pfu ml (1)), Ad encoding luciferase (Ad-Luc; 5.5 x 10(9) pfu ml (1); control) or recombinant human PDGF-BB protein (rhPDGF-BB, 0.3 mg ml (1)). Bone repair and osseointegration were measured through backscattered scanning electron microscopy, histomorphometry, microcomputed tomography and biomechanical assessments. Furthermore, a panel of local and systemic safety assessments was performed. Results indicated that bone repair was accelerated by Ad-PDGF-B and rhPDGF-BB delivery compared with Ad-Luc, with the high dose of Ad-PDGF-B more effective than the low dose. No significant dissemination of the vector construct or alteration of systemic parameters was noted. In summary, gene delivery of Ad-PDGF-B shows regenerative and safety capabilities for bone tissue engineering and osseointegration in alveolar bone defects comparable with rhPDGF-BB protein delivery in vivo. Gene Therapy (2010) 17, 95-104; doi: 10.1038/gt.2009.117; published online 10 September 2009

Monte Carlo and modified Tanford-Kirkwood results for macromolecular electrostatics calculations

The understanding of electrostatic interactions is an essential aspect of the complex correlation between structure and function of biological macromolecules. It is also important in protein engineering and design. Theoretical studies of such interactions are predominantly done within the framework of Debye-Huckel theory. A classical example is the Tanford-Kirkwood (TK) model. Besides other limitations, this model assumes an infinitesimally small macromolecule concentration. By comparison to Monte Carlo (MC) simulations, it is shown that TK predictions for the shifts in ion binding constants upon addition of salt become less reliable even at moderately macromolecular concentrations. A simple modification based on colloidal literature is suggested to the TK scheme. The modified TK models suggested here satisfactorily predict MC and experimental shifts in the calcium binding constant as a function of protein concentration for the calbindin D-9k mutant and calmodulin.

Analysis and design of constant-frequency peak-current-controlled high-power-factor boost rectifier with slope compensation

This paper presents the analysis and the design of a peak-current-controlled high-power-factor boost rectifier, with slope compensation, operating at constant frequency. The input current shaping is achieved, with continuous inductor current mode, with no multiplier to generate a current reference. The resulting overall circuitry is very simple, in comparison with the average-current-controlled boost rectifier. Experimental results are presented, taken from a laboratory prototype rated at 370 W and operating at 67 kHz. The measured power factor was 0.99, with a input current THD equal to 5.6%, for an input voltage THD equal to 2.26%.

Finite element analysis of the influence of geometry and design of zirconia crowns on stress distribution

Purpose: To evaluate the influence of the geometry and design of prosthetic crown preparations on stress distribution in compression tests, using finite element analysis (FEA). Materials and Methods: Six combinations of 3D drawings of all-ceramic crowns (yttria-stabilized zirconia framework and porcelain veneer) were evaluated: F, flat preparation and simplified crown; FC, flat preparation and crown with contact point; FCM, flat preparation and modified crown; A, anatomical preparation and simplified anatomical crown framework; AC, anatomical preparation and crown with contact point; and ACM, anatomical preparation and modified crown. Bonded contact types at all interfaces with the mesh were assigned, and the material properties used were according to the literature. A 200 N vertical load was applied at the center of each model. The maximum principal stresses were quantitatively and qualitatively analyzed. Results: The highest values of tensile stress were observed at the interface between the ceramics in the region under the load application for the simplified models (F and A). Reductions in stress values were observed for the model with the anatomical preparation and modified infrastructure (ACM). The stress distribution in the flat models was similar to that of their respective anatomical models. Conclusions: The modified design of the zirconia coping reduces the stress concentration at the interface with the veneer ceramic, and the simplified preparation can exert a stress distribution similar to that of the anatomical preparation at and near the load point, when load is applied to the center of the crown.

Origamic design: uma nova forma de desenvolver produtos

During a long time, origami was associated with decoration and craft production of ornaments and figures. However, in the end of 20th century, it began to be studied by mathematicians who were looking for interrelationships between this art and science. Through disciplines like geometry, trigonometry, calculation and linear algebra, they generated a set of axioms and theorems that became possible specific conversion of origami in computational geometry and the development of several softwares. Thus, origami began to be applied in engineering and design studies of innovative product and the term “origamics” was created to demonstrate its interdisciplinary nature. In this article will be presented some works exploring the constructive principles of origami to contribute with the diffusion of origamics. In this way more professionals will be able to understand the scientific and technological potential of this art.