Macromolecular X-ray crystallography is an important and powerful technique in drug discovery, used by pharmaceutical companies in the discovery process of new medicines. The detailed analysis of crystal structures of protein-ligand complexes allows the study of the specific interactions of a particular drug with its protein target at the atomic level. It is used to design and improve drugs. The starting point of these studies is the preparation of suitable crystals of complexes with potential ligands, which can be achieved by using different strategies described in this chapter. In addition, an introduction to X-ray crystallography is given, highlighting the fundamental steps necessary to determine the three-dimensional structure of protein-ligand complexes, as well as some of the tools and criteria to validate crystal structures available in databases.

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The measured isothermal charging and discharging currents are analyzed either in terms of polarization mechanisms or in terms of charge injection/extraction at the metal-dielectric interface and the conduction current through the dielectric material. We propose to measure the open-circuit isothermal charging and discharging currents just to overpass the difficulties related to the analysis of the conduction mechanisms through the dielectric materials. Besides a polarization current, there is a current related with charge injection or extraction at the metal-dielectric contact and a reverse current related to the charge trapped into the superficial trap states of the dielectric and that can jump at the interface in a reverse way. By fitting the experimental data, two important parameters can be determined (i) the highest value of the relaxation time for the polarization mechanisms still involved into the transient current and (ii) the height W-0 of the potential barrier at the metal-dielectric interface immediately after the step voltage is applied. Only the initial part of the measured isothermal charging or discharging current can be used to obtain information about the polarization processes. By transforming the time-domain data into the frequency domain, a maximum for the imaginary part of the dielectric permittivity is obtained, in good agreement with the data obtained from AC dielectric measurements and the finally thermally stimulated discharge current measurements. (C) 2009 Elsevier B.V. All rights reserved.

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The two-photon decay of heavy, helium-like ions is investigated based on second-order perturbation theory and Dirac’s relativistic equation. Special attention has been paid to the angular emission of the two photons (i.e., how the angular correlation function depends on the shell structure of the ions in their initial and final states). Moreover, the effects from the (electric and magnetic) nondipole terms in the expansion of the electron-photon interaction are discussed. Detailed calculations have been carried out for the two-photon decay of the 1s2s1S0, 1s2s3S1, and 1s2p3P0 states of helium-like Xe52+, Au77+, and U90+ ions.

The two-photon decay of heavy, helium-like ions is investigated based on second-order perturbation theory and Dirac’s relativistic equation. Special attention has been paid to the angular emission of the two photons (i.e., how the angular correlation function depends on the shell structure of the ions in their initial and final states). Moreover, the effects from the (electric and magnetic) nondipole terms in the expansion of the electron-photon interaction are discussed. Detailed calculations have been carried out for the two-photon decay of the 1s2s1S0, 1s2s3S1, and 1s2p3P0 states of helium-like Xe52+, Au77+, and U90+ ions.

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The physical, chemical and mineralogical characterisation of the ash resulting from a pulp mill boiler was performed in order to investigate the valorisation of this waste material through the production of added-value glassy materials. The ash had a particle size distribution in the range 0.06-53μm, and a high amount of SiO2 (∼82wt%), which was present as quartz. To favour the vitrification of the ash and to obtain a melt with an adequate viscosity to cast into a mould, different amounts of Na2O were added to act as fluxing agent. A batch with 80wt% waste load melted at 1350°C resulting in a homogeneous transparent green-coloured glass with good workability. The characterisation of the produced glass by differential thermal analysis and dilatometry showed that this glass presents a stable thermal behaviour. Standard leaching tests revealed that the concentration of heavy metals in the leaching solution was lower than those allowed by the Normative. As a conclusion, by vitrification of batch compositions with adequate waste load and additive content it is possible to produce an ash-based glass that may be used in similar applications as a conventional silicate glass inclusively as a building ecomaterial. © 2010 Elsevier B.V.

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Opposite results concerning the sign of the parasitic charge accumulated at the metal dielectric contact in RF microelectromechanical systems (MEMS) capacitive switches are found in the literature. The mechanism concerning charge injection/extraction at the metal-dielectric contact and its influence on the pull-in voltage needs to be further clarified. A model-switch, for which only one dimension is in the microns range, is used to study the behaviour of a capacitive RF MEMS switch. The aim is to analyze how the electric charge is injected/extracted into or from the dielectric material under the applied field and to obtain realistic data to understand how this parasitic charge influences the pull-in voltage V-pi and the pull-off voltage V-po. A triangle voltage is employed to measure V-pi and V-po by measuring the isothermal charging/discharging currents. Our results demonstrate that V-pi is strongly dependent on the injected/extracted charge on the free surface of the dielectric. The charge injected/extracted at the bottom side of the dielectric has no influence on the actuation voltage. The charge injected/extracted on the free surface of the dielectric determines an increase of the modulus of V-pi and, eventually, the switch can fail to actuate. An estimation of the charge stored into the material was obtained (i) by measuring the charging current and the discharging current and (ii) from the value of the V-pi. The parasitic charge necessary to keep the bridge stick to the insulator is 5.3 x 10(-4) cm(-2) for our experimental conditions. The modification of the V-pi determined by the stored charge in the dielectric is analyzed. An increase of the relative dielectric permittivity by a factor of 2 produces a decrease of the actuation voltage of 10%. A variation of 30% in the elastic constant determines a variation of about 20% in the V-pi. A voltage threshold for charge injection/extraction was not observed.