Multi-level Meta-workflows: New Concept for Regularly Occurring Tasks in Quantum Chemistry

Background: In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large computing and data resources. Scientific workflows hide these infrastructures and the resources needed to run them. It requires significant efforts and specific expertise to design, implement and test these workflows. Significance: Many of these workflows are complex and monolithic entities that can be used for particular scientific experiments. Hence, their modification is not straightforward and it makes almost impossible to share them. To address these issues we propose developing atomic workflows and embedding them in meta-workflows. Atomic workflows deliver a well-defined research domain specific function. Publishing workflows in repositories enables workflow sharing inside and/or among scientific communities. We formally specify atomic and meta-workflows in order to define data structures to be used in repositories for uploading and sharing them. Additionally, we present a formal description focused at orchestration of atomic workflows into meta-workflows. Conclusions: We investigated the operations that represent basic functionalities in Quantum Chemistry and developed that relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository

A Randomized Controlled Trial: Attachment-Based Family and Nondirective Supportive Treatments for Youth Who Are Suicidal

Objective: To evaluate the efficacy of attachment-based family therapy (ABFT) compared with a family-enhanced nondirective supportive therapy (FE-NST) for decreasing adolescents’ suicide ideation and depressive symptoms. Method: A randomized controlled trial of 129 adolescents who are suicidal ages 12- to 18-years-old (49% were African American) were randomized to ABFT (n ¼ 66) or FE-NST (n ¼ 63) for 16 weeks of treatment. Assessments occurred at baseline and 4, 8, 12, and 16 weeks. Trajectory of change and clinical recovery were calculated for suicidal ideation and depressive symptoms. Results: There was no significant between-group difference in the rate of change in self-reported ideation (Suicidal Ideation Questionnaire-Jr; F1,127 ¼ 181, p ¼ .18). Similar results were found for depressive symptoms. However, adolescents receiving ABFT showed a significant decrease in suicide ideation (t127 ¼ 12.61, p \u3c .0001; effect size, d ¼ 2.24). Adolescents receiving FE-NST showed a similar significant decrease (t127 ¼ 10.88, p \u3c .0001; effect size, d ¼ 1.93). Response rates (ie, 50% decrease in suicide ideation symptoms from baseline) at post-treatment were 69.1% for ABFT versus 62.3% for FE-NST. Conclusion: Contrary to expectations, ABFT did not perform better than FE-NST. The 2 treatments produced substantial decreases in suicidal ideation and depressive symptoms that were comparable to or better than those reported in other more intensive, multicomponent treatments. The equivalent outcomes could be attributed to common treatment elements, different active mechanisms, or regression to the mean. Future studies will explore long-term follow up, secondary outcomes, and potential moderators and mediators

A Formal Approach to Support Interoperability in Scientific Meta-workflows

Scientific workflows orchestrate the execution of complex experiments frequently using distributed computing platforms. Meta-workflows represent an emerging type of such workflows which aim to reuse existing workflows from potentially different workflow systems to achieve more complex and experimentation minimizing workflow design and testing efforts. Workflow interoperability plays a profound role in achieving this objective. This paper is focused at fostering interoperability across meta-workflows that combine workflows of different workflow systems from diverse scientific domains. This is achieved by formalizing definitions of meta-workflow and its different types to standardize their data structures used to describe workflows to be published and shared via public repositories. The paper also includes thorough formalization of two workflow interoperability approaches based on this formal description: the coarse-grained and fine-grained workflow interoperability approach. The paper presents a case study from Astrophysics which successfully demonstrates the use of the concepts of meta-workflows and workflow interoperability within a scientific simulation platform

Intravenous Cetirizine Versus Intravenous Diphenhydramine for the Treatment of Acute Urticaria: A Phase III Randomized Controlled Noninferiority Trial

STUDY OBJECTIVE: Acute urticaria is a frequent presentation in emergency departments (EDs), urgent care centers, and other clinical arenas. Treatment options are limited if diphenhydramine is the only intravenous antihistamine offered because of its short duration of action and well-known adverse effects. We evaluate cetirizine injection, the first second-generation injectable antihistamine, for acute urticaria in this multicenter, randomized, noninferiority, phase 3 clinical trial. METHODS: Adult patients presenting to EDs and urgent care centers with acute urticaria requiring an intravenous antihistamine were randomized to either intravenous cetirizine 10 mg or intravenous diphenhydramine 50 mg. The primary endpoint was the 2-hour pruritus score change from baseline, with time spent in treatment center and rate of return to treatment centers as key secondary endpoints. Frequency of sedation and anticholinergic adverse effects were also recorded. RESULTS: Among 262 enrolled patients, the 2-hour pruritus score change from baseline for intravenous cetirizine was statistically noninferior to that for intravenous diphenhydramine (-1.6 versus -1.5; 95% confidence interval -0.1 to 0.3), and in favor of cetirizine. Treatment differences also favored cetirizine for mean time spent in treatment center (1.7 versus 2.1 hours; P=.005), return to treatment center (5.5% versus 14.1%; P=.02), lower change from baseline sedation score at 2 hours (0.1 versus 0.5; P=.03), and adverse event rate (3.9% versus 13.3%). CONCLUSION: Intravenous cetirizine is an effective alternative to intravenous diphenhydramine for treating acute urticaria, with benefits of less sedation, fewer adverse events, shorter time spent in treatment center, and lower rates of revisit to treatment center

Diseño de un manual de detección de ansiedad social en adolescentes

Curso de Especial InterésEl objetivo de este trabajo de grado ha sido diseñar un manual dirigido a padres y docentes, en el que se establezcan técnicas de detección de ansiedad social en adolescentes; el diseño de este manual permite un aprendizaje significativo de una forma diferente, en un lenguaje claro y preciso, en formato digital para un fácil acceso y portabilidad del material, logrando de esta forma, que la población adolescente sea beneficiada a través de las acciones que se emprenderán por parte de los padres de familia, docentes y profesionales.142 p.RESUMEN 1. JUSTIFICACIÓN 2. OBJETIVOS 3. ESTUDIO DEL MERCADO 4. PRESENTACIÓN DEL PRODUCTO 5. CLIENTES – SEGMENTACIÓN 6. COMPETENCIA 7. CANALES DE DISTRIBUCIÓN 8. RESULTADOS DEL ESTUDIO DE MERCADO 9. DISCUSIÓN DEL ESTUDIO DE MERCADO 10. PRESUPUESTO 11. RESULTADOS 12. CONCLUSIONES REFERENCIAS APÉNDICESPregradoPsicólog

A conformationally flexible dinuclear PtII complex with differential behavior of its two states toward quadruplex DNA

The reaction of tetrakis(pyridine-2-yl)pyrazine (tppz) with 2 equiv of (2,2′-bpy)PtII in water yields two isomeric dinuclear cations, [{Pt(2,2′-bpy)}2(tppz)]4+, in which Pt coordination exclusively takes place through the two pairs of pyridine-2-yl nitrogen atoms. The two conformational isomers differ in their overall shape, with the formation of >Z> and >U> shapes, which are formed at 40°C (Z isomer, 1) and under reflux conditions (U isomer, 2), respectively. X-ray crystal-structure analyses of the Z isomer, [{Pt(2,2′-bpy)} 2(tppz)](PF6)4×3 CHCl3×4 H2O (1 a), and of the U isomer, [{Pt(2,2′-bpy)} 2](PF6)4×2 CH3CN×1.5 H2O (2 a), were carried out. Co-crystallization of compound 2 with PtCl2(2,2′-bpy) yielded [{Pt(2,2′-bpy)} 2(tppz)](BF4)4×[PtCl2(2, 2′-bpy)]×4.5 H2O (3), in which the PtCl 2(2,2′-bpy) entity was sandwiched between the two 2,2′-bpy faces of the U-shaped cation (2). Quantum chemical calculations revealed that the U isomer was more stable than the Z isomer, both in the gas phase and in an aqueous environment. These two isomers display different affinities toward duplex DNA and human telomeric quadruplex DNA (Htelo), as concluded from CD spectroscopy and FID assays. Thus, the U isomer binds significantly more strongly to quadruplex DNA (DC50=0.38 μM) than the Z isomer (DC50=8.50 μM). Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.This work was supported by the Deutsche Forschungsgemeinschaft and by the UK Engineering and Physical Sciences Research Council (EPSRC, grant number: EP/H005285/1). A Konrad–Adenauer–Stiftung fellowship to P.v.G. is gratefully acknowledged. P.J.S.M. thanks the Spanish Ministerio de Economía y Competitividad for funding through the “Ramón y Cajal” program.Peer Reviewe