Large scale deployment of molecular docking application on computational grid infrastructures for combating malaria

PCSVInternational audienceComputational grids are solutions for several biological applications like virtual screening or molecular dynamics where large amounts of computing power and storage are required. The WISDOM project successfully deployed virtual screening at large scale on EGEE grid infrastructures in the summer 2005 and achieved 46 million dockings in 45 days, which is equivalent to 80 CPU years. WISDOM is one good example of a successful deployment of an embarrassingly parallel application. In this paper, we describe the improvements in our deployment. We screened ZINC database against four targets implicated in malaria. During more than 2 months and a half, we have achieved 140 million dockings, representing an average throughput of almost 80,000 dockings per hour. This was made possible by the availability of thousands of CPUs through different infrastructures worldwide. Through the acquired experience, the WISDOM production environment is evolving to enable an easy and fault-tolerant deployment of biological tool

Relational Liaising to Integrate Informed Learning into the Disciplinary Classroom

This conceptual chapter sets the stage for how librarians can support informed learning. It looks at how the intersections between informed learning, Bakhtin’s philosophy of communication, and relational leadership contribute to a model of relational liaising. The chapter provides examples of practical applications, interdisciplinary collaboration, and shared leadership which librarians and other teachers can adapt for specific arts, humanities, or social sciences disciplines. Many of the illustrations are set within communication-related curricula but also include the arts

Light quark masses and pseudoscalar decay constants from Nf=2 Lattice QCD with twisted mass fermions

We present the results of a lattice QCD calculation of the average up-down and strange quark masses and of the light meson pseudoscalar decay constants with Nf=2 dynamical fermions. The simulation is carried out at a single value of the lattice spacing with the twisted mass fermionic action at maximal twist, which guarantees automatic O(a)-improvement of the physical quantities. Quark masses are renormalized by implementing the non-perturbative RI-MOM renormalization procedure. Our results for the light quark masses are m_ud^{msbar}(2 GeV)= 3.85 +- 0.12 +- 0.40 MeV, m_s^{msbar}(2 GeV) = 105 +- 3 +- 9 MeV and m_s/m_ud = 27.3 +- 0.3 +- 1.2. We also obtain fK = 161.7 +- 1.2 +- 3.1 MeV and the ratio fK/fpi=1.227 +- 0.009 +- 0.024. From this ratio, by using the experimental determination of Gamma(K-> mu nu (gamma))/Gamma(pi -> mu nu (gamma)) and the average value of |Vud| from nuclear beta decays, we obtain |Vus|=0.2192(5)(45), in agreement with the determination from Kl3 decays and the unitarity constraint.Comment: 20 pages, 5 figure

Residual Strain and Electrical Activity of Defects in Multicrystalline Silicon Solar Cells

Producción CientíficaThe growth process by casting methods of multi-crystalline Si results in a crystalline material with, among other defects, a high density of dislocations and grain boundaries. Impurity incorporation and their gathering around grain boundaries and dislocations seem to be the main factor determining the electrical activity of those defects, which limit the minority carrier lifetime. In this work, we analyze multi-crystalline Si samples by combining etching processes to reveal the defects, Raman spectroscopy for strain measurements, and light beam induced current measurements for the localization of electrically active defects. In particular, we have explored the etching routes capable to reveal the main defects (grain boundaries and dislocation lines), while their electrical activity is studied by the light beam induced current technique. We further analyze the strain levels around these defects by Raman micro-spectroscopy, aiming to obtain a more general picture of the correlation between residual stress and electrical activity of the extended defects. The higher stress levels are observed around intra-grain defects associated with dislocation lines, rather than around the grain boundaries. On the other hand, the intra-grain defects are also observed to give dark light beam induced current contrast associated with a higher electrical activity of these defects as compared to the grain boundariesJunta de Castilla y León (programa de apoyo a proyectos de investigación – Ref. A166A11-2)Ministerio de Ciencia e innovación (IPT-420000-2010- -022 INNPACTO program

Statefinder Parameter for Varying G in Three Fluid System

In this work, we have considered variable G in flat FRW universe filled with the mixture of dark energy, dark matter and radiation. If there is no interaction between the three fluids, the deceleration parameter and statefinder parameters have been calculated in terms of dimensionless density parameters which can be fixed by observational data. Also the interaction between three fluids has been analyzed due to constant $G$. The statefinder parameters also calculated in two cases: pressure is constant and pressure is variable.Comment: 5 pages, Accepted for publication in "Astrophysics and Space Science

ß-Methylphenylethylamines: Common fragmentation pathways with amphetamines in electrospray ionization collision-induced dissociation

β-Methylphenylethylamines are positional isomers of amphetamines and have been discovered in sporting supplements. Although the fragmentation of the β-methylphenylethylamine and N-methyl-β-methylphenylethylamine in gas chromatography-electron ionization-mass spectrometry (GC-EI-MS) systems is significantly different to their amphetamine and methylamphetamine isomers, under electrospray ionization commonly used in liquid chromatography-mass spectrometry (LC-MS) systems, the fragmentation of each of the isomeric pairs is almost identical. The similarities in fragmentation make it possible for the misidentification of the β-methylphenylethylamines as the illicit amphetamines. It is proposed that the similarities are due to a fragmentation pathway involving a common phenonium ion intermediate. By careful control of fragmentation energies in liquid chromatography-tandem mass spectrometry (LC-MS/MS) systems and/or close examination of the relative abundances of product ions formed by collision-induced dissociation (qualifier ratios), it is possible to distinguish the β-methylphenylethylamines from the amphetamines, even if significant retention time separation is not achieved. In liquid chromatography-electrospray ionization-quadrupole time of flight (LC-ESI-QTOF) systems the mass spectra of the β-methylphenylethylamines are identical to their amphetamine isomers. In such systems, retention time separation of the isomers is critical to avoid misidentification. During this study β-methylphenylethylamine and N-methyl-β-methylphenylethylamine have been identified in commercially available sporting supplements and oral fluid samples taken during the course of road-side drugs-in-drivers and workplace testing programmes

Non-equilibrium stationary state of a two-temperature spin chain

A kinetic one-dimensional Ising model is coupled to two heat baths, such that spins at even (odd) lattice sites experience a temperature $T_{e}$ ($$). Spin flips occur with Glauber-type rates generalised to the case of two temperatures. Driven by the temperature differential, the spin chain settles into a non-equilibrium steady state which corresponds to the stationary solution of a master equation. We construct a perturbation expansion of this master equation in terms of the temperature difference and compute explicitly the first two corrections to the equilibrium Boltzmann distribution. The key result is the emergence of additional spin operators in the steady state, increasing in spatial range and order of spin products. We comment on the violation of detailed balance and entropy production in the steady state.Comment: 11 pages, 1 figure, Revte

Competencies of the nurses in the limitation of therapeutic effort in the intensive care unit: An integrative review

Objective: Nurses inevitably encounter patients who require care aimed at limiting therapeutic effort (LTE), even though many of them are not prepared to provide support to individuals with terminal illnesses and their families. One of the contexts in which the LTE is considered is the intensive care unit (ICU). This review is to describe the competencies for the execution of a nursing professional role in the LTE in the ICU. Method: An integrative review of the literature published between the years 2010 and 2023. The search was carried out in five databases: Medline, Wiley Online Library, SciELO, ScienceDirect, and Web of Science. The Critical Appraisal Skills Programme in Spanish was used as the template for study evaluation. The methodology of the Oxford Center for Evidence-Based Medicine (CEBM) was used to assess the level of evidence and the degree of recommendation. Result: A total of 25 articles in a wide range of studies were included. The findings suggest that the competencies for LTE in the ICU are direct patient care, family-centered care, and the role of the nurse within the team. However, more high-quality studies are needed to confirm these conclusions. Three categories were identified: (a) competencies as defender agent between the patient, his family, and the interdisciplinary team; (b) competencies for decision-making in limiting the therapeutic effort; and (c) competencies for nursing therapeutic interventions at the end of life. Conclusion: The competencies of the nursing professionals who work in the adult ICU in the LTE are essential to the patient's quality of life, dignity of their death, and comprehensive family support for coping with grief