Theoretical study of omeprazole behavior: Racemization barrier and decomposition reaction

omeprazole is a substituted benzimidazole which suppresses gastric-acid secretion by means of H+, K+-ATPase inhibition. It is an optically active drug with the sulfur of the sulfoxide being the chiral center. This pro-drug can be easily converted into its respective sulfenamide at low pH. In this work, omeprazole has been studied in relation to racemization barrier and decomposition reaction. Quantum chemistry coupled to PCA chemometric method were used to find all minimum energy structures. Conformational analysis and calculation of racemization barriers were carried out by PM3 semiempirical method (Gaussian 98). The average racemization energy barrier for all minimum energy structures (43.56 kcal mol(-1)) can be related to the velocity constant in Eyring's equation. The enormous half-life time at 100 degrees C (9.04 x 10(4) years) indicates that the process cannot be observed in human time scale. on the other hand, the difference of free energy change (Delta(Delta G) = -266.78 kcal mol(-1)) for the decomposition reaction shows that the process is favorable to the sulfenamide formation. The highly negative Delta(Delta G) obtained for the decomposition reaction shows that this process is extremely exothermic. This result explains why omeprazole decomposes and does not racemize. (C) 2008 Wiley Periodicals, Inc.

Dynamics of Bose-Einstein condensates in cigar-shaped traps

The Gross-Pitaevskii equation for a Bose-Einstein condensate confined in an elongated cigar-shaped trap is reduced to an effective system of nonlinear equations depending on only one space coordinate along the trap axis. The radial distribution of the condensate density and its radial velocity are approximated by Gaussian functions with real and imaginary exponents, respectively, with parameters depending on the axial coordinate and time. The effective one-dimensional system is applied to a description of the ground state of the condensate, to dark and bright solitons, to the sound and radial compression waves propagating in a dense condensate, and to weakly nonlinear waves in repulsive condensate. In the low-density limit our results reproduce the known formulas. In the high-density case our description of solitons goes beyond the standard approach based on the nonlinear Schrodinger equation. The dispersion relations for the sound and radial compression waves are obtained in a wide region of values of the condensate density. The Korteweg-de Vries equation for weakly nonlinear waves is derived and the existence of bright solitons on a constant background is predicted for a dense enough condensate with a repulsive interaction between the atoms.

Testing option pricing with the Edgeworth expansion

There is a well-developed framework, the Black-Scholes theory, for the pricing of contracts based on the future prices of certain assets, called options. This theory assumes that the probability distribution of the returns of the underlying asset is a Gaussian distribution. However, it is observed in the market that this hypothesis is flawed, leading to the introduction of a fudge factor, the so-called volatility smile. Therefore, it would be interesting to explore extensions of the Black-Scholes theory to non-Gaussian distributions. In this paper, we provide an explicit formula for the price of an option when the distributions of the returns of the underlying asset is parametrized by an Edgeworth expansion, which allows for the introduction of higher independent moments of the probability distribution, namely skewness and kurtosis. We test our formula with options in the Brazilian and American markets, showing that the volatility smile can be reduced. We also check whether our approach leads to more efficient hedging strategies of these instruments. (C) 2004 Elsevier B.V. All rights reserved.

Tunneling time through a rectangular barrier

In this paper, we discuss the tunneling time of a quantum particle through a rectangular barrier. The reflection and transmission times associated with the wave packets representing the particle are discussed. By using an initial Gaussian momentum distribution, we carry out a comparative analysis of the stationary phases of the incident, reflected, and transmitted wave packets leading to the reflection and transmission times at, and Delta t(T), respectively. In the present treatment of this old and very known problem we take into account the deformations of the reflected and transmitted momentum distributions. These deformations produce a dependence of the reflection and transmission times on the location of the initial wave packet. In a parallel calculation, by numerically monitoring the time evolution of the system, we characterize a reflection and a transmission time. Such times agree with the ones obtained via the stationary phase method. [S1050-2947(98)07912-8].

Direct limits on the B-s(0) oscillation frequency

We report results of a study of the B-s(0) oscillation frequency using a large sample of B-s(0) semileptonic decays corresponding to approximately 1 fb(-1) of integrated luminosity collected by the D0 experiment at the Fermilab Tevatron Collider in 2002-2006. The amplitude method gives a lower limit on the B-s(0) oscillation frequency at 14.8 ps(-1) at the 95% C.L. At Delta m(s)=19 ps(-1), the amplitude deviates from the hypothesis A=0 (1) by 2.5 (1.6) standard deviations, corresponding to a two-sided C.L. of 1% (10%). A likelihood scan over the oscillation frequency, Delta m(s), gives a most probable value of 19 ps(-1) and a range of 17 Gaussian uncertainties. This is the first direct two-sided bound measured by a single experiment. If Delta m(s) lies above 22 ps(-1), then the probability that it would produce a likelihood minimum similar to the one observed in the interval 16-22 ps(-1) is (5.0 +/- 0.3)%.

Three-dimensional solitons in cross-combined linear and nonlinear optical lattices

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

Numerical and variational solutions of the dipolar Gross-Pitaevskii equation in reduced dimensions

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

THERMAL RADIATION FROM A FLUCTUATING EVENT HORIZON

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Extended 2D generalized dilaton gravity theories

We show that an anomaly-free description of matter in (1+1) dimensions requires a deformation of the 2D relativity principle, which introduces a non-trivial centre in the 2D Poincare algebra. Then we work out the reduced phase space of the anomaly-free 2D relativistic particle, in order to show that it lives in a noncommutative 2D Minkowski space. Moreover, we build a Gaussian wave packet to show that a Planck length is well defined in two dimensions. In order to provide a gravitational interpretation for this noncommutativity, we propose to extend the usual 2D generalized dilaton gravity models by a specific Maxwell component, which guages the extra symmetry associated with the centre of the 2D Poincare algebra. In addition, we show that this extension is a high energy correction to the unextended dilaton theories that can affect the topology of spacetime. Further, we couple a test particle to the general extended dilaton models with the purpose of showing that they predict a noncommutativity in curved spacetime, which is locally described by a Moyal star product in the low energy limit. We also conjecture a probable generalization of this result, which provides strong evidence that the noncommutativity is described by a certain star product which is not of the Moyal type at high energies. Finally, we prove that the extended dilaton theories can be formulated as Poisson-Sigma models based on a nonlinear deformation of the extended Poincare algebra.

Analog Model for Quantum Gravity Effects: Phonons in Random Fluids

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Matter-wave two-dimensional solitons in crossed linear and nonlinear optical lattices

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

Scalar quantum field theory in disordered media

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Cosmological forecasts from photometric measurements of the angular correlation function

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Study of the Dijet Mass Spectrum in pp -> W + jets Events at root s=7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Temperature Effect on the Structure and Formation Kinetics of Vinyltriethoxysilane-Derived Organic/Silica Hybrids

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