DNase activity ofMicrococcal endonuclease insolubilized on corn cob

The endonuclease from S. aureus has been immobilized on ground maize cob, previously activated with tosyl chloride. Pretreatment of the support on acid before tosylation yielded the best insoluble enzyme derivatives. The catalytic activity has been evaluated as percent of total hydrolysis attained in a batch reactor using DNA as a model substrate. The derivatives prepared are very resistant to high temperatures under conditions of catalysis (24 h at 45 degrees C). For these long reaction times, the extent of hydrolysis in the presence of small amounts of organic solvent (dimethyl sulfoxide at 2 percent) is larger than in plain buffer (Tris). This type of derivative could be very useful for the removal of nucleic acids from single-cell protein concentrates.     

Overview of DWDM/ODC Project

Abstract

This article introduces the main achievements resulting from the DWDM/ODC project. The five areas of research activity within the DWDM/ODC project cover some of the main issues of design and development of dense wavelength division multiplexing systems for transparent optical networks. These issues are: performance assessment with arbitrary optical filtering; performance of signaling formats; dispersion compensation strategies for directly and externally modulated systems in presence of nonlinear transmission-induced degradation; and the impact of noise and crosstalk in the extent of transparent optical networks. All five areas of research activity have contributed significantly to a better understanding of the limitations present in dense wavelength division multiplexing systems.     

Electrons in dry DNA from density functional calculations

The electronic structure of an infinite polyguanine-polycytosine DNA molecule in its dry A-helix structure is studied by means of density functional calculations. An extensive study of 30 nucleic base pairs is performed to validate the method. The electronic energy bands of DNA close to the Fermi level are then analysed in order to clarify the electron transport properties in this particularly simple DNA realization, probably the best suited candidate for conduction. The energy scale found for the relevant band widths, as compared with the energy fluctuations of vibrational or genetic-sequence origin, makes highly implausible the coherent transport of electrons in this system. The possibility of diffusive transport with subnanometre mean free paths is, however, still open. Information for model Hamiltonians for conduction is provided.     

Simulation of phase equilibria and interfacial properties of binary mixtures on the liquid-vapour interface using lattice sums

Molecular dynamics simulations of Lennard-Jones binary mixtures were performed to obtain phase equilibria and thermodynamic properties for the liquid—vapour interface. The dispersion interactions were handled using the lattice sum method where the full interaction is obtained and there is no requirement for any long range correction to the properties. The application of the method using the Lorentz—Berthelot combining rule for unlike interactions is discussed. The coexisting densities, adsorption of molecules at the interface and surface tension are the main results of this work. Coexisting properties were compared with Gibbs ensemble Monte Carlo results and with those of the grand canonical Monte Carlo method combined with the histogram reweighting technique, and good agreement was found. The lattice sum method results were compared with those of the spherically truncated and shifted potential to analyse the truncation effect. The adsorption of molecules at the interface and surface tension increase with interaction.     

Bounds on Gromov hyperbolicity constant in graphs

If X is a geodesic metric space and x ₁,x ₂,x ₃ ∈ X, a geodesic triangle T = {x ₁,x ₂,x ₃} is the union of the three geodesics [x ₁ x ₂], [x ₂ x ₃] and [x ₃ x ₁] in X. The space X is δ-hyperbolic (in the Gromov sense) if any side of T is contained in a δ-neighborhood of the union of two other sides, for every geodesic triangle T in X. If X is hyperbolic, we denote by δ(X) the sharp hyperbolicity constant of X, i.e. $\delta(X)=\inf\{\delta\ge 0: \, X \, \text{ is $\delta(X)=\inf\{\delta\ge 0: \, X \, \text{ is In this paper we relate the hyperbolicity constant of a graph with some known parameters of the graph, as its independence number, its maximum and minimum degree and its domination number. Furthermore, we compute explicitly the hyperbolicity constant of some class of product graphs.     

Split Malcev algebras

We study the structure of split Malcev algebras of arbitrary dimension over an algebraically closed field of characteristic zero. We show that any such algebras M is of the form $M={\mathcal U} +\sum_{j}I_{j}$ with ${\mathcal U}$ a subspace of the abelian Malcev subalgebra H and any I _j a well described ideal of M satisfying [I _j ,I _k ]?=?0 if j????k. Under certain conditions, the simplicity of M is characterized and it is shown that M is the direct sum of a semisimple split Lie algebra and a direct sum of simple non-Lie Malcev algebras.     

Phase equilibria of confined liquid crystals

The differences between the phase diagram of the Gay-Berne potential confined by two identical walls versus the corresponding bulk phase diagram have been investigated. A wall-fluid interaction 9-3 Lennard-Jones potential was used. The study was performed in most cases by using the hybrid Monte Carlo method for the μVT ensemble. Several isotherms were analysed where vapour, liquid and smectic phases were observed. The smectic-isotropic coexistence region becomes wider, i.e. the isotropic coexistence line is shifted to lower densities but the smectic coexistence line remains nearly the same. The triple point temperature of the confined system is estimated to be in the vicinity of 0.45 versus 0.40 of the bulk system. For the isotherm at T? = 0.65 an orientational dependence was added to the 9-3 Lennard-Jones potential to model the wall-fluid interaction. For both kinds of walls, 9-3 LJ with and without orientational dependence, confinement was not found to stabilize a nematic phase as found by previous authors.     

Models for Oscillating Polymerization: Activation by Product in a System with Flow

In this work, four polymerization mechanisms with flow are proposed where sustained oscillation can be present: (1) Polyaddition initiated by radicals produced by initiator decomposition, which is catalyzed by the polymer, first‐order termination, a polymer disappears by a reaction with a third substance and by leaving the system in the exit flow. (2) Polycondensation where the polymer has catalytic activity upon H to produce a monomer, first‐order termination and a monomer disappears by a reaction with a third substance, and there is exit flow for all the species. (3) Polycondensation with catalytic activity of the polymer upon A to produce a monomer, first‐order termination, conformational transitions of the polymers, one of the polymer conformations disappears by a reaction with a monomer and exit flow for all the species. (4) Polycondensation combined with polyaddition where the polycondensation polymer product has catalytic activity on the monomer, first‐order termination and exit flow of all the species.     

Stress anisotropy in liquid crystalline phases

Monte Carlo simulations of bulk liquid crystals in the isotropic, nematic and smectic phases were performed. The simulations were carried out using different box shapes. The diagonal components of the pressure tensor were calculated to verify that the system is in mechanical equilibrium. For simulations in cubic boxes it was found that the three components of the pressure tensor had the same values in the isotropic and nematic phases but they were different in the smectic phase, i.e. the system seemed to be under anisotropic stress. NVT and NPT simulations in the smectic phase were performed by allowing the box sides to fluctuate independently; in this case, the average diagonal components of the pressure tensor had the same value. Inaccurate calculation of the total pressure produces incorrect equilibrium boundaries in the phase diagram. Microphases and poorly defined layering can be found in simulations of smectic phases when they are performed on cubic boxes. Although the pressure anisotropy is relaxed out, the layering structure in smectic phases seems to depend on the initial configuration, regardless of the simulation method.     

Cluster modelling of O(1s) core excitons at the (100) surface of alkaline-earth oxides

Calculations have been performed on the O(1s) X-ray absorption spectra of the O^2- ion in the series of alkaline-earth oxides MgO, CaO, SrO. The static exchange approach has been used to calculate the near-edge X-ray absorption fine structure (NEXAFS) spectra for a range of cluster models (up to 50 atoms), representing both the (100) surface and the bulk of the different lattices. The clusters have been embedded in a proper representation of both the surrounding crystal ions and the Madelung potential generated by the infinite crystal. In the surface clusters discrete levels lying around 1.5 eV below the calculated ionization potential were found and characterized. This surface state has been studied further by performing complete active space self-consistent field (CASSCF) calculations in which the polarization of the crystal ions has been taken into account by means of a core polarization potential (CPP) method as well as the Mott-Littleton approach. After inclusion of this potential, the calculated ionization potentials show good agreement with XPS measurements.