21 resultados para STRUCTURE-BASED DRUG DESIGN
Resumo:
This paper addresses the challenging task of computing multiple roots of a system of nonlinear equations. A repulsion algorithm that invokes the Nelder-Mead (N-M) local search method and uses a penalty-type merit function based on the error function, known as 'erf', is presented. In the N-M algorithm context, different strategies are proposed to enhance the quality of the solutions and improve the overall efficiency. The main goal of this paper is to use a two-level factorial design of experiments to analyze the statistical significance of the observed differences in selected performance criteria produced when testing different strategies in the N-M based repulsion algorithm. The main goal of this paper is to use a two-level factorial design of experiments to analyze the statistical significance of the observed differences in selected performance criteria produced when testing different strategies in the N-M based repulsion algorithm.
Resumo:
tThe main purpose of this work is to present and to interpret the change of electrical properties of TaxNyOzthin films, produced by DC reactive magnetron sputtering. Some parameters were varied during deposi-tion: the flow of the reactive gases mixture (N2and O2, with a constant concentration ratio of 17:3); thesubstrate voltage bias (grounded, −50 V or −100 V) and the substrate (glass, (1 0 0) Si or high speed steel).The obtained films exhibit significant differences. The variation of the deposition parameters inducesvariations of the composition, microstructure and morphology. These differences cause variation of theelectrical resistivity essentially correlated with the composition and structural changes. The gradualdecrease of the Ta concentration in the films induces amorphization and causes a raise of the resistivity.The dielectric characteristics of some of the high resistance TaxNyOzfilms were obtained in the sampleswith a capacitor-like design (deposited onto high speed steel, with gold pads deposited on the dielectricTaxNyOzfilms). Some of these films exhibited dielectric constant values higher than those reported forother tantalum based dielectric films.
Resumo:
Supramolecular hydrogels rely on small molecules that self-assemble in water as a result of the cooperative effect of several relatively weak intermolecular interactions. Peptide-based low molecular weight hydrogelators have attracted enormous interest owing to the simplicity of small molecules combined with the versatility and biocompatibility of peptides. In this work, naproxen, a well known non-steroidal anti-inflammatory drug, was N-conjugated with various dehydrodipeptides to give aromatic peptide amphiphiles that resist proteolysis. Molecular dynamics simulations were used to obtain insight into the underlying molecular mechanism of self-assembly and to rationalize the design of this type of hydrogelators. The results obtained were in excellent agreement with the experimental observations. Only dehydrodipeptides having at least one aromatic amino acid gave hydrogels. The characterization of the hydrogels was carried out using transmission electron microscopy (TEM), circular dichroism (CD), fluorescence spectroscopy and also rheological assays.
Resumo:
This Special Issue gathers selected contributions from the 1st Congress on Food Structure Design, covering most of the topics described above.
Resumo:
The present study aimed to investigate the effect of structure (design and porosity) on the matrix stiffness and osteogenic activity of stem cells cultured on poly(ester-urethane) (PEU) scaffolds. Different three-dimensional (3D) forms of scaffold were prepared from lysine-based PEU using traditional salt-leaching and advanced bioplotting techniques. The resulting scaffolds were characterized by differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), mercury porosimetry and mechanical testing. The scaffolds had various pore sizes with different designs, and all were thermally stable up to 300â °C. In vitrotests, carried out using rat bone marrow stem cells (BMSCs) for bone tissue engineering, demonstrated better viability and higher cell proliferation on bioplotted scaffolds compared to salt-leached ones, most probably due to their larger and interconnected pores and stiffer nature, as shown by higher compressive moduli, which were measured by compression testing. Similarly, SEM, von Kossa staining and EDX analyses indicated higher amounts of calcium deposition on bioplotted scaffolds during cell culture. It was concluded that the design with larger interconnected porosity and stiffness has an effect on the osteogenic activity of the stem cells.
Resumo:
"A workshop within the 19th International Conference on Applications and Theory of Petri Nets - ICATPN’1998"