Predicting peptides structure with solvation potential and rotamer library dependent of the backbone

In this work, genetic algorithms concepts along with a rotamer library dependent of backbone and implicit solvation potential are used to study the tertiary structure of peptides. We starting from known primary sequence and optimize the structure of the backbone while the side chains allowed adopting the conformations present in a rotamer library. The GA, implemented with two force fields with a growing complexity, was used predict the structure of a polyalanine and a poly-isolueucine. This paper presents good and interesting results about the study of peptides structures and about the development of computational tools to study peptides structures. (C) 2007 Elsevier B.V. All rights reserved.

Effect of low-calcium diet and grind diet on bone turnover of ovariectomized female rats

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

Screened potential and quarkonia properties at high temperatures

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Methanogenic potential and microbial community of anaerobic batch reactors at different ethylamine/sulfate ratios

Methylamine and sulfate are compounds commonly found in wastewaters. This study aimed to determine the methanogenic potential of anaerobic reactors containing these compounds and to correlate it with their microbial communities. Batch experiments were performed at different methylamine/sulfate ratios of 0.71, 1.26 and 2.18 (with respect to mass concentration). Control and experimental runs were inoculated with fragmented granular sludge. The maximum specific methane formation rates were approximately 2.3 mmol CH4 L-1 g TVS-1 day-1 for all conditions containing methylamine, regardless of sulfate addition. At the end of the experiment, total ammonium-N and methane formation were proportional to the initial concentrations of methylamine. In the presence of methylamine and sulfate, Firmicutes (46%), Deferribacteres (13%) and Proteobacteria (12%) were the predominant phyla of the Bacteria domain, while Spirochaetes (40%), Deferribacteres (17%) and Bacteroidetes (16%) predominated in the presence of methylamine only. There was no competition for methylamine between sulfate-reducing bacteria and methanogenic archaea.

Multiplex polymerase chain reaction to identify and determine the toxigenicity of Corynebacterium spp with zoonotic potential and an overview of human and animal infections

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

UNITARY POLE APPROXIMATION FOR THE COULOMB-PLUS-YAMAGUCHI POTENTIAL AND APPLICATION TO A 3-BODY BOUND-STATE CALCULATION

The unitary pole approximation is used to construct a separable representation for a potential U which consists of a Coulomb repulsion plus an attractive potential of the Yamaguchi type. The exact bound-state wave function is employed. U is chosen as the potential which binds the proton in the 1d5/2 single-particle orbit in F-17. Using the separable representation derived for U, and assuming a separable Yamaguchi potential to describe the 1d5/2 neutron in O-17, the energies and wave functions of the ground state (1+) and the lowest 0+ state of F-18 are calculated in the Gore-plus-two-nucleons model solving the Faddeev equations.

Linear relationship between potential and concentration in flow potentiometry

In potentiometric-flow systems, linear-potential responses for logarithmic concentrations can be attained for first-(or pseudo-first-) order reactions in which the monitored chemical species react with the analyte during a fixed time interval. To demonstrate this property, the determination of glycerol based on its oxidation by periodate and potentiometric monitoring of the remaining periodate was selected. Influence of reagent concentration and timing on the linearity of the analytical curve were investigated. A mathematical treatment was derived, and potentialities/limitations of the approach were outlined. The system was applied to analysis of soap and lixivia samples. The analytical curve within 200 and 2000 mg L-1 (r = 0.99975; n = 5) was described as E = 8.166 + 0.0478 (glycerol). The sample throughput was 100 h(-1), and a measurement repeatability within 0.5 mV was always observed. By applying a t-test, there was no statistical difference between the results obtained by the proposed procedure and by iodimetric titration at the 95% confidence level. (C) 2000 John Wiley & Sons, Inc. Lab Robotics and Automation 12:41-45, 2000.

Low temperature synthesis and electrical properties of PbTiO3 thin films prepared by the polymeric precursor method

Ferroelectric PbTiO3 thin films were successfully prepared on a Pt(111)Ti/SiO2/Si(100) substrate for the first time by spin coating, using the polymeric precursor method. X-ray diffraction patterns of the films indicate that they are polycrystalline in nature. This method allows low temperature (500 degrees C) synthesis and high electrical properties. The multilayer PbTiO3 thin films were granular in structure with a grain size of approximately 110-120 nm. A 380-nm-thick film was obtained by carrying out four cycles of the spin-coating/heating process. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) analyses showed the surface of these thin films to be smooth, dense and crack-free with low surface roughness (=3.4 nm). At room temperature and at a frequency of 100 kHz, the dielectric constant and the dissipation factor were, respectively, 570 and 0.016. The C-V characteristics of perovskite thin film prepared at low temperature show normal ferrolectric behavior. The remanent polarization and coercive field for the films deposited were 13.62 mu C/cm(2) and 121.43 kV/cm, respectively. The high electrical property values are attributed to the excellent microstrutural quality and chemical homogeneity of thin films obtained by the polymeric precursor method. (C) 2000 Elsevier B.V. S.A. All rights reserved.

Zeta potential and doping in polyaniline dispersions

Polyaniline (PAni) has been classified as an intractable polymer, particularly in its conducting form, the emeraldine salt (ES). Therefore one can consider the mixture of water and PAni as a suspension. The conducting form of PAni can be obtained by a doping process known as acid doping, in which a strong acid turns PAni from its insulating form, the emeraldine base (EB), into the conducting form, the emeraldine salt. With the objective of establishing a correlation between the doping level and the zeta potential of polyaniline dispersions, polyaniline + HCl aqueous suspensions were prepared. Positive zeta potential values for the various suspensions of PAni showed that it acquired positive charges after the doping process. It was also observed an increase in zeta potential values as HCl concentration increased, which could be correlated to UV-visible spectra of PAni suspensions.

Temperature rise in cavities prepared by high and low torque handpieces and Er : YAG laser

Objective The aim of this study was to compare intrapulpal temperature increases produced by a high-speed high-torque (speed-increasing) handpiece, a high-speed low-torque handpiece (air-turbine) and an Er: YAG (Erbium: Yttrium-Aluminum-Garnet) laser. Subject and methods Thirty bovine incisors were reduced to a dentine thickness of 2.0 mm. Class V preparations were prepared to a depth of 1.5 mm, measured with a caliper or by a mark on the burs. A thermocouple was placed inside the pulp chamber to determine temperature increases (C). Analysis was performed on the following groups (n = 10) treated with: G1, low-torque handpiece; G2, high-torque handpiece; and G3, Er: YAG laser (2.94 mu m at 250 mJ/4 Hz), all with water cooling. The temperature increases were recorded with a computer linked to the thermocouples. Results The data were submitted to ANOVA and Tukey statistical test. The average temperature rises were: 1.92 +/- 0.80 degrees C for G1, 1.34 +/- 0.86 degrees C for G2, and 0.75 +/- 0.39 degrees C for G3. There were significant statistical differences among the groups (p = 0.095). All the groups tested did not have a change of temperature that exceeds the threshold of 5.5 degrees C. Conclusion Temperature response to the low and high torque handpieces seemed to be similar, however the Er: YAG laser generated a lower temperature rise.

Predation potential and biology of Protogamasellopsis posnaniensis Wisniewski & Hirschmann (Acari: Rhodacaridae)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Nucleon-nucleon interaction: Central potential and pion production

We show that the tail of the chiral two-pion exchange nucleon-nucleon potential is proportional to the pion-nucleon (πN) scalar form factor and discuss how it can be translated into effective scalar meson interactions. We then construct a kernel for the process NN → πNN, due to the exchange of two pions, which may be used in either three-body forces or pion production in NN scattering. Our final expression involves a partial cancellation among three terms, due to chiral symmetry, but the net result is still important. We also find that, at large internucleon distances, the kernel has the same spatial dependence as the central NN potential and we produce expressions relating these processes directly.

Fermi pseudo-potential and energy-dependent point interactions in one dimension

There are point interactions in one dimension that can be interpreted as self-adjoint extensions (SAEs) of the kinetic energy [KE] operator. Here, we report the results obtained in two recent papers cited in [1]. In the first, we consider point interactions in one dimension in the form of the Fermi pseudo-potential, in one and two-channel cases. In the second, we consider a new type of point interactions that are self-adjoint and effectively energy-dependent. © 2005 American Institute of Physics.