Prospecção de novos peptídeos com ação leishmanicida por dinâmica molecular

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo das interações de peptídeos antimicrobianos e sistemas miméticos de membrana por dinâmica molecular

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

The kinetic of mullite crystallization: Effect of water content

The kinetic of mullite crystallization from sol–gel method, with different water content, was investigated under non-isothermal conditions using DTA. The sols were obtained from Al(NO3)3.9H2O (ANN) and Si(OC2H5)4 (TEOS) mixtures by varying the water–alcohol content of the system. The crystalline phase changes were verified by X-ray diffraction (XRD). For a sample prepared using ethanol-based alkoxide solution (M0), only Al-poor mullite (p-mullite) crystallizes at 1000 °C; for the one synthesized with low water concentration (M6) Al-rich mullite (r-mullite) and spinel crystallize together; and for a sample prepared using a water-based alkoxide solution only spinel is formed. Thus, the variation of water contents during the synthesis caused great variations in the course of mullitization process. The average value of the apparent activation energy determined for p-mullite, r-mullite and spinel phase crystallization were found to be E = (899 ± 61) kJ mol−1, E = (1015 ± 272) kJ mol−1 and E = (980 ± 196) kJ mol−1, respectively. These results showed that sample M(0) was a monophasic gel, where aluminum and silicon atoms are mixed at a molecular level while sample M(100) was a diphasic gel, where silicon and aluminum atoms are distributed in a nanometric level. The fast reaction between TEOS and water molecules is responsible for this great difference in the sample's homogeneity. The kinetic model of the crystallization process was determined using Malek's procedure. It was established that the crystallization of p-mullite, r-mullite and spinel phase can be described by Šesták–Berggren autocatalytic model.

Molecular characterization of intestinal protozoa in two poor communities in the State of São Paulo, Brazil

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

Molecular model for hydrated biological tissues

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

Monte Carlo simulation of water-tetrahydrofuran mixtures

Monte Carlo simulations of water-tetrahydrofuran (THF) mixtures were performed in the isothermal-isobaric ensemble (NPT) at T = 298 K and p = 1 atm. The interaction energy was calculated using the TIP4P model for water and a five-site united atom representation for the THF molecule. The potential energy surfaces for water-THF interactions were obtained by using combining rules and the original potential functions used for pure liquids. Theoretical values obtained for the average interaction energy as a function of concentration are in good agreement with available experimental data. Results from the partitioning of the total interaction energy into water-water, water-THF and THF-THF contributions are presented. These results are useful to distinguish between the quantitative contributions of these molecular interactions to the energetic behavior of the water-THF mixing process. The radial distribution functions for HW-OTHF and OW-OTHF site-site interactions show the salient features of hydrogen-bonded liquids. Comparison of the average number of water-water complexes interacting through hydrogen bonding in water-THF and water-methanol mixtures shows an enhancement of the water-water coordination number in a THF rich environment. © 1995.

The Aerosol OT + n-butanol + n-heptane + water system: Phase behavior, structure characterization, and application to Pt70Fe30 nanoparticle Synthesis

A phase diagram of the pseudo-ternary Aerosol OT (AOT) + n-butanol/n-heptane/water system, at a mass ratio of AOT/n-butanol = 2, is presented. Conductivity measurements showed that within the vast one-phase microemulsion region observed, the structural transition from water-in-oil to oil-in-water microemulsion occurs continuously without phase separation. This pseudo-ternary system was applied to the synthesis of carbon-supported Pt 70Fe30 nanoparticles, and it was found that nanoparticles prepared in microemulsions containing n-butanol have more Fe than those prepared in ternary microemulsions of AOT/n-heptane/water under similar conditions. It was verified that introducing n-butanol as a cosurfactant into the AOT/n-heptane/water system lead to complete reduction of the Fe ions that allowed obtaining alloyed PtFe nanoparticles with the desired composition, without the need of preparing functionalized surfactants and/or the use of inert atmosphere. © 2007 American Chemical Society.

First molecular characterization of Cryptosporidium spp. infecting buffalo calves in Brazil

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

The water effect on allosteric regulation of hemoglobin probed in water glucose and water glycine solutions

We have previously proposed a role of hydration in the allosteric control of hemoglobin based on the effect of varying concentrations of polyols and polyethers on the human hemoglobin oxygen affinity and on the solution water activity (Colombo, M. F., Rau, D. C., and Parsegian, V. A. (1992) Science 256, 655-659). Here, the original analyses are extended to test the possibility of concomitant solute and water allosteric binding and by introducing the bulk dielectric constant as a variable in our experiments. We present data which indicate that glycine and glucose influence HbA oxygen affinity to the same extent, despite the fact that glycine increases and glucose decreases the bulk dielectric constant of the solution. Furthermore, we derive an equation linking changes in oxygen affinity to changes in differential solute and water binding to test critically the possibility of neutral solute heterotropic binding. Applied to the data, these analyses support our original interpretation that neutral solutes act indirectly on the regulation of allosteric behavior of hemoglobin by varying the chemical potential of water in solution. This leads to a displacement of the equilibrium between Hb conformational states in proportion to their differential hydration.

Obtenção e caracterização molecular e fisiológica de plantas de soja contendo o gene AtGolS2 sob déficit hídrico

Pós-graduação em Agronomia (Genética e Melhoramento de Plantas) - FCAV

Simulação da nanoestruturação de nanofolhas de óxido de grafeno reduzido através de dinâmica molecular

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Estudos da interação de peptídeos antimicrobianos com modelo de membrana por simulações de dinâmica molecular

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Nanostructures on spin-coated polymer films controlled by solvent composition and polymer molecular weight

In this study we systematically investigated how the solvent composition used for polymer dissolution affects the porous structures of spin-coated polymers films. Cellulose acetate butyrate (CAB) and poly(methylmethacrylate) with low(PMMA-L) and high (PMMA-H) molecular weights were dissolved in mixtures of acetone (AC) and ethyl acetate (EA) at constant polymer concentration of 10 g/L The films were spin-coated at a relative air humidity of 55+/-5%, their thickness and index of refraction were determined by means of ellipsometry and their morphology was analyzed by atomic force microscopy. The dimensions and frequency of nanocavities on polymer films increased with the acetone content (phi(AC)) in the solvent mixture and decreased with increasing polymer molecular weight. Consequently, as the void content increased in the films, their apparent thicknesses increased and their indices of refraction decreased, creating low-cost anti-reflection surface. The void depth was larger for PMMA-L than for CAB. This effect was attributed to different activities of EA and AC in CAB or PMMA-L solution, the larger mobility of chains and the lower polarity of PMMA-L in comparison to CAB. (C) 2012 Elsevier B. V. All rights reserved.

Water-in-Oil Micro-Emulsion Enhances the Secondary Structure of a Protein by Confinement

A scheme is presented in which an organic solvent environment in combination with surfactants is used to confine a natively unfolded protein inside an inverse microemulsion droplet. This type of confinement allows a study that provides unique insight into the dynamic structure of an unfolded, flexible protein which is still solvated and thus under near-physiological conditions. In a model system, the protein osteopontin (OPN) is used. It is a highly phosphorylated glycoprotein that is expressed in a wide range of cells and tissues for which limited structural analysis exists due to the high degree of flexibility and large number of post-translational modifications. OPN is implicated in tissue functions, such as inflammation and mineralisation. It also has a key function in tumour metastasis and progression. Circular dichroism measurements show that confinement enhances the secondary structural features of the protein. Small-angle X-ray scattering and dynamic light scattering show that OPN changes from being a flexible protein in aqueous solution to adopting a less flexible and more compact structure inside the microemulsion droplets. This novel approach for confining proteins while they are still hydrated may aid in studying the structure of a wide range of natively unfolded proteins.

The first modern solitary Agariciidae (Anthozoa, Scleractinia) revealed by molecular and microstructural analysis

Dactylotrochus cervicornis (= Tridacophyllia cervicornis Moseley, 1881), which occurs in Indo-Pacific waters between 73 and 852 m, was originally described as an astraeid but was later transferred to the Caryophylliidae. Assumed to be solitary, this species has no stolons and only one elongated fossa, and is unique among azooxanthellate scleractinians in often displaying extremely long thecal extensions that are septate and digitiform. Based on both molecular phylogenetic analyses (partial mitochondrial CO1 and 16S rDNA, and partial nuclear 28S rDNA) and morphological characteristics, we propose the transfer of D. cervicornis from the Caryophylliidae to the Agariciidae, making it the first extant representative of the latter family that is solitary and from deep water (azooxanthellate). The basal position of D. cervicornis within the agariciids implied by our analyses strengthens the case for inclusion of fossil species that were solitary, such as Trochoseris, in this family and suggests that the ancestor of this scleractinian family, extant members of which are predominantly colonial and zooxanthellate, may have been solitary and azooxanthellate.