Mechanism for the elimination of aromatic molecules from polyenes in tandem mass spectrometry

We report here a general mechanism for the elimination of aromatic molecules from polyene containing natural products of several compound classes in tandem mass spectrometry.     

Deformations of 2k-Einstein structures

It is shown that the space of infinitesimal deformations of 2k-Einstein structures is finite dimensional on compact non-flat space forms. Moreover, spherical space forms are shown to be rigid in the sense that they are isolated in the corresponding moduli space.     

EDXRF and multivariate statistical analysis of fragments from Marajoara ceramics

In this work, 102 fragments of Marajoara ceramics, belonging to the National Museum collection (Rio de Janeiro, Brazil), were analyzed using energy dispersive X‐ray fluorescence (EDXRF) and principal component analysis (PCA) in order to identify possible groups of samples that present similar behaviors or different characteristics. This information will give an important aid to a more accurate classification of these artifacts. The EDXRF measurements were carried out with a portable system developed in the Nuclear Instrumentation Laboratory consisting of an Oxford TF3005 X‐ray tube, with W anode, and an Si‐PIN XR‐100CR detector from Amptek, working at 25 kV and 100 µA, acquisition time of 600 s and a beam collimation of 2 mm. PCA applied to the X‐ray fluorescence results revealed a clear cluster separation to the samples. Copyright © 2009 John Wiley & Sons, Ltd.     

Sequential Bayesian learning for stochastic volatility with variance‐gamma jumps in returns

In this work, we investigate sequential Bayesian estimation for inference of stochastic volatility with variance‐gamma (SVVG) jumps in returns. We develop an estimation algorithm that combines the sequential learning auxiliary particle filter with the particle learning filter. Simulation evidence and empirical estimation results indicate that this approach is able to filter latent variances, identify latent jumps in returns, and provide sequential learning about the static parameters of SVVG. We demonstrate comparative performance of the sequential algorithm and off‐line Markov Chain Monte Carlo in synthetic and real data applications.     

Conformational and orientational guidance of the analgesic dipeptide kyotorphin induced by lipidic membranes: putative correlation toward receptor docking

The analgesic dipeptide kyotorphin (L-Tyr-L-Arg) and an acylated kyotorphin derivative were studied by a combination of theoretical (molecular dynamics simulation and quantum mechanics methods) and experimental (fluorescence and infrared spectroscopies) approaches both in solution and in model systems of membranes. At biological pH the peptides have a neutral net charge. Nevertheless, their phenolic rings interact with phospholipid molecules (partition coefficient varies from 6 x 10(2) to 2 x 10(4), depending on the lipid and pH used) despite being exposed to the aqueous bulk medium. The lowest energy transition dipole moment is displaced from the normal to the lipid bilayer by 20 degrees on average. The observed extensive interaction, pK(a), precise location, and well-defined orientation in membranes combined with the ability to discriminate rigid raftlike membrane domains suggest that kyotorphin meets the structural constraints needed for receptor-ligand interaction. The acylated kyotorphin derivative mimics kyotorphin properties and represents a promising way for entrapment in a drug carrier and transport across the blood-brain barrier.     

Development of an empirical force field for silica. Application to the quartz-water interface

Interactions of pulverized crystalline silica with biological systems, including the lungs, cause cell damage, inflammation, and apoptosis. To allow computational atomistic modeling of these pathogenic processes, including interactions between silica surfaces and biological molecules, new parameters for quartz, compatible with the CHARMM empirical force field were developed. Parameters were optimized to reproduce the experimental geometry of alpha-quartz, ab initio vibrational spectra, and interactions between model compounds and water. The newly developed force field was used to study interactions of water with two singular surfaces of alpha-quartz, (011) and (100). Properties monitored and analyzed include the variation of the density of water molecules in the plane perpendicular to the surface, disruption of the water H-bond network upon adsorption, and space-time correlations of water oxygen atoms in terms of Van Hove self-correlation functions. The vibrational density of states spectra of water in confined compartments were also computed and compared with experimental neutron-scattering results. Both the attenuation and shifting to higher frequencies of the hindered translational peaks upon confinement are clearly reproduced by the model. However, an upshift of librational peaks under the conditions of model confinement still remains underrepresented at the current empirical level.     

Bayesian modeling of financial returns: A relationship between volatility and trading volume

The modified mixture model with Markov switching volatility specification is introduced to analyze the relationship between stock return volatility and trading volume. We propose to construct an algorithm based on Markov chain Monte Carlo simulation methods to estimate all the parameters in the model using a Bayesian approach. The series of returns and trading volume of the British Petroleum stock will be analyzed. Copyright © 2009 John Wiley & Sons, Ltd.     

On the sigma-model of deformed special geometry

We discuss the deformed sigma-model that arises when considering four-dimensional N=2$N=2$ abelian vector multiplets in the presence of an arbitrary chiral background field. In addition, we allow for a class of deformations of special geometry by non-holomorphic terms. We analyze the geometry of the sigma-model in terms of intrinsic torsion classes. We show that, generically, the deformed geometry is non-Kähler. We illustrate our findings with an example. We also express the deformed sigma-model in terms of the Hesse potential that underlies the real formulation of special geometry.     

Effect of high hydrostatic pressure on phenolic compounds,ascorbic acid and antioxidant activity in cashew apple juice

The cashew apple is native to Brazil, but there is insufficient information regarding the nutritional properties of this fruit. The objective of this study was to evaluate the impact of high pressure processing (HPP) at room temperature (25 °C) on phenolic compound and ascorbic acid contents and antioxidant capacity of cashew apple juice. This study showed that HPP at 250 or 400 MPa for 3, 5 and 7 min did not change pH, acidity, total soluble solids, ascorbic acid or hydrolysable polyphenol contents. However, juice pressurized for 3 and 5 min showed higher soluble polyphenol contents. Antioxidant capacity, measured by the ferric-reducing antioxidant power method, was not altered by HPP, but when treated at 250 MPa for 3 min, it resulted in an increased value when 2,2-diphenyl-1-picrylhydrazyl was used. These data demonstrate that HPP can be used in the food industry for the generation of products with higher nutritional quality.