Computer-aided design of a novel ligand for retinoic acid receptor in cancer chemotherapy

The isotypes of RAR and RXR are retinoic acid and retinoid X acid receptors, respectively, whose ligand-binding domain contains the ligand-dependent activation function, with distinct pharmacological targets for retinoids, involved in the treatment of various cancers and skin diseases. Due to the major challenge which cancer treatment and cure still imposes after many decades to the international scientific community, there is actually considerable interest in new ligands with increased bioactivity. We have focused on the retinoid acid receptor, which is considered an interesting target for drug design. In this work, we carried out density functional geometry optimizations, and different docking procedures. We performed screening in a large database (hundreds of thousands of molecules which we optimized at the AM1 level) yielding a set of potential bioactive ligands. A new ligand was selected and optimized at the B3LYP/6-31G* level. A flexible docking program was used to investigate the interactions between the receptor and the new ligand. The result of this work is compared with several crystallographic ligands of RAR. Our theoretically more bioactive new-ligand indicates stronger and more hydrogen bonds as well as hydrophobic interactions with the receptor. (c) 2005 Wiley Periodicals, Inc.

The effect of ionic strength on the structural organization of dioctadecyldimethylammonium bromide in aqueous solution

High-curvature and stabilized vesicles of dioctadecyldimethylammonium bromide (DODABr) can be formed spontaneously in aqueous electrolytic solution. It is shown by cryo-transmission electron microscopy that 5.0 mM DODABr molecules associate in water at a temperature above its gel-to-liquid-crystalline phase transition temperature (T(m)approximate to45 degreesC) in a variety of complex bilayer structures. However, in the presence of NaCl the preferred structures formed are unilamellar and bilamellar vesicles with high curvature and the dispersion is polydisperse in size and geometry, but the main vesicle population contains spherical, flattened and smoothed structures. It is, however, less polydisperse than the corresponding salt-free dispersion, and the size polydispersity and the vesicle curvature radius tend to decrease with NaCl concentration. Long cylindrical bilamellar vesicles, with a very thin water layer separating the bilayers are also formed in the presence of 10 mM NaCl. The effect of the ionic strength on T-m, obtained by differential scanning calorimetry, is shown to depend on the nature of the counterion: Br- decreases, whereas Cl- increases Tm of DODABr, indicating different affinity of these counterions for the vesicle surfaces.

Spontaneous vesicles of sodium dihexadecylphosphate in HEPES buffer

The formation of spontaneous vesicles of dihexadecylphosphate (DHP) in a HEPES buffered solution at pH 7.4, the size, morphology and melting temperature, obtained by cryogenic transmission electron microscopy (cryo-TEM) and differential scanning calorimetry (DSC), are reported. The vesicles were formed by simply mixing a 5.0 mM lipid-solvent mixture at a temperature (75 degrees C) safely above the higher melting temperature T-m = 70.4 degrees C of DHP. The vesicle diameter ranges from 100 to 332 nm and their geometry is spherical, faceted or oblong. T-m increases from 66.8 to 70.4 as DHP concentration is raised from 0.6 to 5.0 mM. (c) 2008 Elsevier B.V. All rights reserved.

Black soliton in a quasi-one-dimensional trapped fermion-fermion mixture

Employing a time dependent mean-field-hydrodynamic model we study the generation of black solitons in a degenerate fermion-fermion mixture in a cigar-shaped geometry using variational and numerical solutions. The black soliton is found to be the first stationary vibrational excitation of the system and is considered to be a nonlinear continuation of the vibrational excitation of the harmonic oscillator state. We illustrate the stationary nature of the black soliton, by studying different perturbations on it after its formation.

Formation of bright solitons and soliton trains in a fermion-fermion mixture by modulational instability

We employ a time- dependent mean- field- hydrodynamic model to study the generation of bright solitons in a degenerate fermion - fermion mixture in a cigar- shaped geometry using variational and numerical methods. Due to a strong Pauli- blocking repulsion among identical spin- polarized fermions at short distances there cannot be bright solitons for repulsive interspecies interactions. Employing a linear stability analysis we demonstrate the formation of stable solitons due to modulational instability of a constant-amplitude solution of the model equations for a sufficiently attractive interspecies interaction. We perform a numerical stability analysis of these solitons and also demonstrate the formation of soliton trains by jumping the effective interspecies interaction from repulsive to attractive. These fermionic solitons can be formed and studied in laboratory with present technology.

Fermionic bright soliton in a boson-fermion mixture

We use a time-dependent dynamical mean-field-hydrodynamic model to study the formation of fermionic bright solitons in a trapped degenerate Fermi gas mixed with a Bose-Einstein condensate in a quasi-one-dimensional cigar-shaped geometry. Due to a strong Pauli-blocking repulsion among spin-polarized fermions at short distances there cannot be bright fermionic solitons in the case of repulsive boson-fermion interactions. However, we demonstrate that stable bright fermionic solitons can be formed for a sufficiently attractive boson-fermion interaction in a boson-fermion mixture. We also consider the formation of fermionic solitons in the presence of a periodic axial optical-lattice potential. These solitons can be formed and studied in the laboratory with present technology.

Massless DKP field in a Lyra manifold

Massless scalar and vector fields are coupled to the Lyra geometry by means of the Duffin-Kemmer-Petiau (DKP) theory. Using the Schwinger variational principle, the equations of motion, conservation laws and gauge symmetry are implemented. We find that the scalar field couples to the anholonomic part of the torsion tensor, and the gauge symmetry of the electromagnetic field does not break by the coupling with torsion.

Bright solitons in coupled defocusing NLS equation supported by coupling: Application to Bose-Einstein condensation

We demonstrate the formation of bright solitons in coupled self-defocusing nonlinear Schrodinger (NLS) equation supported by attractive coupling. As an application we use a time-dependent dynamical mean-field model to study the formation of stable bright solitons in two-component repulsive Bose-Einstein condensates (BECs) supported by interspecies attraction in a quasi one-dimensional geometry. When all interactions are repulsive, there cannot be bright solitons. However, bright solitons can be formed in two-component repulsive BECs for a sufficiently attractive interspecies interaction, which induces an attractive effective interaction among bosons of same type. (c) 2005 Elsevier B.V. All rights reserved.

Covariance properties and regularization of conserved currents in tetrad gravity

We discuss the properties of the gravitational energy-momentum 3-form within the tetrad formulation of general relativity theory. We derive the covariance properties of the quantities describing the energy-momentum content under Lorentz transformations of the tetrad. As an application, we consider the computation of the total energy (mass) of some exact solutions of Einstein's general relativity theory which describe compact sources with asymptotically flat spacetime geometry. As it is known, depending on the choice of tetrad frame, the formal total integral for such configurations may diverge. We propose a natural regularization method which yields finite values for the total energy-momentum of the system and demonstrate how it works on a number of explicit examples.

Bright solitons and soliton trains in a fermion-fermion mixture

We use a time-dependent dynamical mean-field-hydrodynamic model to predict and study bright solitons in a degenerate fermion-fermion mixture in a quasi-one-dimensional cigar-shaped geometry using variational and numerical methods. Due to a strong Pauli-blocking repulsion among identical spin-polarized fermions at short distances there cannot be bright solitons for repulsive interspecies fermion-fermion interactions. However, stable bright solitons can be formed for a sufficiently attractive interspecies interaction. We perform a numerical stability analysis of these solitons and also demonstrate the formation of soliton trains. These fermionic solitons can be formed and studied in laboratory with present technology.

Finite-volume form factors in semi-classical approximation

A semi-classical approach is used to obtain Lorentz covariant expressions for the form factors between the kink states of a quantum field theory with degenerate vacua. Implemented on a cylinder geometry it provides an estimate of the spectral representation of correlation functions in a finite volume. Illustrative examples of the applicability of the method are provided by the sine-Gordon and the broken phi(4) theories in 1 + 1 dimensions. (C) 2003 Elsevier B.V. All rights reserved.

Spinorial field and Lyra geometry

The Dirac field is studied in a Lyra space-time background by means of the classical Schwinger Variational Principle. We obtain the equations of motion, establish the conservation laws, and get a scale relation relating the energy-momentum and spin tensors. Such scale relation is an intrinsic property for matter fields in Lyra background.

Theory of optical dispersive shock waves in photorefractive media

The theory of optical dispersive shocks generated in the propagation of light beams through photorefractive media is developed. A full one-dimensional analytical theory based on the Whitham modulation approach is given for the simplest case of a sharp steplike initial discontinuity in a beam with one-dimensional striplike geometry. This approach is confirmed by numerical simulations, which are extended also to beams with cylindrical symmetry. The theory explains recent experiments where such dispersive shock waves have been observed.

Search for narrow resonances in dilepton mass spectra in pp collisions at root s=7 TeV CMS Collaboration

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Search for the standard model Higgs boson decaying to bottom quarks in pp collisions at root s=7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)