A molecular simulation study of the distribution of cation in zeolites

NVT Monte Carlo simulations are first used to describe the distribution of Na cations in Faujasite for several Si/Al ratios. These calculations were performed by combining two different sets of potential parameters combined with both T-atoms and explicit Si,Al models. Grand Canonical Monte Carlo simulations are then employed to investigate the influence of water adsorption on the distribution of cations in the case of a Faujasite sample with 56 cations (NaY56). These simulations data are compared to available experimental data and the influence of the choice of the forcefield for describing the cation/zeolite interaction on these results is discussed.     

Dielectric losses measured in a sodium aluminosilicate glass by using electrical insulating barriers and non-isothermal experimental conditions

Ac conductivity and dielectric losses are measured on a sodium aluminosilicate glass using various experimental conditions. Data obtained using metallic contacts and insulating barriers are compared. The influences of the thermal environment, i.e. iso versus non-isothermal, and of the application of a constant dc electric field, i.e. BIAS, are also investigated. It is thus shown that the use of non-isothermal conditions and insulating barriers is a convenient tool for extracting and hence for analyzing the bulk intrinsic polarization response of the sample. The analysis of this response with a simple model based on distribution of energy barriers gives some insights into the glass structure which turns out to be rather homogeneous.     

Carbanion or Amide? First Charge Density Study of Parent 2‐Picolyllithium

The negative charge originating from deprotonation of the methyl group is distributed over the 2‐picolyl ring. Bonding properties derived from the electron density distribution support the enamide character of picolyllithium (PicLi; the picture shows the deformation density of [2‐PicLi?PicH]₂), but electrophilic attack occurs at the deprotonated C atom. This reactivity is rationalized by the electrostatic potential, which guides electrophiles towards the nucleophilic C atom.

     

Discovery of antagonists of PqsR, a key player in 2-alkyl-4-quinolone-dependent quorum sensing in Pseudomonas aeruginosa

The pqs quorum sensing communication system of Pseudomonas aeruginosa controls virulence factor production and is involved in biofilm formation, therefore playing an important role for pathogenicity. In order to attenuate P. aeruginosa pathogenicity, we followed a ligand-based drug design approach and synthesized a series of compounds targeting PqsR, the receptor of the pqs system. In vitro evaluation using a reporter gene assay in Escherichia coli led to the discovery of the first competitive PqsR antagonists, which are highly potent (K(d,app) of compound 20: 7 nM). These antagonists are able to reduce the production of the virulence factor pyocyanin in P. aeruginosa. Our finding offers insights into the ligand-receptor interaction of PqsR and provides a promising starting point for further drug design.     

A higher‐order PDE‐based image registration approach

This paper addresses the problem of image registration with higher‐order partial differential equation (PDE) methods. From the study of existing affine‐linear and non‐linear methods, a new framework is proposed that unifies common image registration methods within a generic formulation. Currently image registration strategies are classified into either affine‐linear or non‐linear methods subject to the underlying transformations. The new approach combines both strategies to obtain proper approximations which are invariant under global geometrical distortion (shearing), anisotropic resolution (scale changes), as well as rotation and translation. To achieve this favourable property, a modified gradient flow approach is proposed which uses an operator with a kernel consisting of affine‐linear transformations. An approximation with finite differences leads to a large singular linear system. The pseudo‐inverse solution of this system can be computed efficiently by augmenting the singular system to a regular system. Numerical experiments show the improvements compared to unmodified gradient flow approaches. Copyright © 2005 John Wiley & Sons, Ltd.     

Nuclear and DNA-binding proteins in human brain tumors

Nuclear proteins obtained from human brain tumor cell lines by differential salt extraction were subjected to high-resolution two-dimensional electrophoresis. Several hundred spots were detectable in the low salt (0.4 M NaCl) extract using silver staining. These patterns exhibited remarkable differences between the different cell lines we analyzed. A less complex pattern occurred when nuclei were subsequently treated with high salt (2.5 M NaCl/5 M urea). We compared the electropherograms from various human glioblastoma cell lines and found them very similar and even a high degree of similarity occurs between glioblastomas and other human tumor cell lines. Beside these more general observations we detected several proteins at least enriched in human glioblastomas which were totally absent in low grade astrocytomas and nonglial tumors. They could be separated from the bulk of nonspecific proteins by simple modifications of the isoelectric focusing conditions. From these results we conclude that nuclear proteins obtained by sequential salt extraction and separated by two-dimensional techniques may provide tumor specific proteins suitable for antibody production.     

Reflection of plane waves from the boundary of a pre-stressed compressible elastic half-space

The effect of pre-stress on the propagation and reflection ofplane waves in an incompressible isotropic elastic half-spacehas been examined recently by the authors (Ogden & Sotiropoulos,1997). In the present paper the corresponding analysis for compressiblematerials is detailed. In the two-dimensional context consideredfor incompressible materials the (homogeneous) plane waves werenecessarily shear waves. By contrast, in the compressible contextpure shear waves can propagate only in specific directions inthe considered principal plane and, in a general direction,a quasi-shear wave may be accompanied by a quasi-longitudinalwave, as is the case in the anisotropic linear theory. The dependenceof the (in-plane) slowness section on the pre-stress (and finitedeformation) and on the choice of constitutive law is elucidated.This information is used to determine the reflection coefficientsfor reflection of either a (quasi-) shear wave or a (quasi-)longitudinal wave from the boundary of the half-space and tocharacterize the different cases which arise depending on thegeometry of the slowness section. The theoretical results are illustrated by numerical calculationsfor the range of possible types of behaviour with referenceforms of strain-energy function and different states of finitedeformation and to the question of stability of the half-space.     

Ambiguities in the scattering tomography for central potentials

Invisibility devices exploit ambiguities in the inverse scattering problem of light in media. Scattering also serves as an important general tool to infer information about the structure of matter. We elucidate the nature of scattering ambiguities that arise in central potentials. We show that scattering is a tomographic projection: The integrated scattering angle is a projection of a scattering function onto the impact parameter. This function depends on the potential but may be multivalued, allowing for ambiguities where several potentials share the same scattering data. In addition, multivalued scattering angles also lead to ambiguities. We apply our theory to show that it is, in principle, possible to construct an invisibility device without infinite phase velocity of light.