Protein side chains facilitate Mg/Al exchange in model protein binding sites.

Among the most frequent protein binding sites served by Mg(II), we identify those which have higher affinity towards Al(III). We also estimate the free energies of metal exchange for all these binding sites taking into account solvent effects explicitly. The obtained results show that thermodynamically favored Mg(II)/Al(III) exchange reactions take place at a number of these metal binding sites, which could possibly be related to some dysfunctions of Mg(II)-dependent biological processes. Additionally, they shed light on the molecular basis of the toxicity of Al(III) in living organisms.     

A special case of mahler’s conjecture

A special case of Mahler's conjecture on the volume-product of symmetric convex bodies in n -dimensional Euclidean space is treated here. This is the case of polytopes with at most 2n+2 vertices (or facets). Mahler's conjecture is proved in this case for n≤ 8 and the minimal bodies are characterized. <lsiheader> <onlinepub>7 August, 1998 <editor>Editors-in-Chief: &lsilt;a href=../edboard.html#chiefs&lsigt;Jacob E. Goodman, Richard Pollack&lsilt;/a&lsigt; <pdfname>20n2p163.pdf <pdfexist>yes <htmlexist>no <htmlfexist>no <texexist>no <sectionname> </lsiheader> Received May 28, 1996, and in revised form November 7, 1996.     

Mathematical simulation of oil reservoir properties

The study and computational representation of porous media properties are very important for many industries where problems of fluid flow, percolation phenomena and liquid movement and stagnation are involved, for example, in building constructions, ore processing, chemical industries, mining, corrosion sciences, etc. Nevertheless, these kinds of processes present a noneasy behavior to be predicted and mathematical models must include statistical analysis, fractal and/or stochastic procedures to do it. This work shows the characterization of sandstone berea core samples which can be found as a porous media (PM) in natural oil reservoirs, rock formations, etc. and the development of a mathematical algorithm for simulating the anisotropic characteristics of a PM based on a stochastic distribution of some of their most important properties like porosity, permeability, pressure and saturation. Finally a stochastic process is used again to simulated the topography of an oil reservoir.     

The role of hydrophobicity in the Ames test. The correlation of the mutagenicity of nitropolycyclic hydrocarbons with partition coefficients and molecular orbital indices

A set of 20 nitropolycyclic aromatic hydrocarbons, whose mutagenicity has been determined in the Ames test, has been studied using octanol-water partition coefficients (P) as a measure of relative hydrophobicity and molecular orbital energies to account for variation in their electronic characteristics. A good structure-activity relationship was found using log P and ?_LUMO . The latter were taken from the results of ab initio calculations performed by Maynard, Pedersen, Posner, and McKinney [7] and were also calculated by the MNDO method. The dependence of mutagenicity on hydrophobicity was found to be similar to that observed for triazenes [2]. ?_LUMO values calculated by MNDO and STO -3G were found to be strongly correlated, and the role of hydrophobicity in correlating mutagenicity was not significantly affected by the molecular orbital model employed.     

New approach of fragment charge correlations in Xe+Sn central collisions

A previous analysis of the charge (Z) correlations in the ΔZ−Z plane for ¹²⁹Xe+^natSn central collisions at 32 MeV/n has shown an enhancement in the production of equally sized fragments (low ΔZ) which was interpreted as an evidence for spinodal decomposition. However, the signal is weak and rises the question of the estimation of the uncorrelated yield. After a critical analysis of its robustness, we propose in this paper a new technique to build the uncorrelated yield in the charge correlation function. The application of this method to ¹²⁹Xe+^natSn central collision data at 32, 39, 45 and 50 MeV/n does not show any particular enhancement of the correlation function in any ΔZ bin.     

EPR spectrum and antiferromagnetic behaviour of NH4MnCl3 single crystals

A single, symmetrical resonance line, at g = 2.0099 has been detected in single crystals of NH₄MnCl₃. The temperature dependence of the intensity and width of the line has been measured. The Neel temperature has been determined as 105°K, where an abrupt change in intensity and width of the line takes place.     

Probing Membrane Insertion Activity of Antimicrobial Polymers via Coarse-grain Molecular Dynamics

Knowledge of the mechanism of action of antimicrobial agents is crucial for the development of new compounds to combat microbial pathogens. To this end, computational studies on the interaction of known membrane-active antimicrobial polymers with phospholipid bilayers reveal spontaneous membrane insertion and cooperative action at low and high concentrations, respectively. In late-stage attack, antimicrobials cross the membrane core and occasionally align to provide a stepping-stone pathway for water permeation; this suggests a possible new mode of action that does not depend on pore formation for transport to and across the inner leaflet. The computations rationalize the observed activity of a new class of antimicrobial compounds.