A methodology for the capture and analysis of hybrid data: a case study of program debugging

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Towards A Grid Infrastructure For Hydro-Meteorological Research

The Distributed Research Infrastructure for Hydro-Meteorological Study (DRIHMS) is a coordinatedaction co-funded by the European Commission. DRIHMS analyzes the main issuesthat arise when designing and setting up a pan-European Grid-based e-Infrastructure for researchactivities in the hydrologic and meteorological fields. The main outcome of the projectis represented first by a set of Grid usage patterns to support innovative hydro-meteorologicalresearch activities, and second by the implications that such patterns define for a dedicatedGrid infrastructure and the respective Grid architecture

Die "Roma-Frage" in Frankreich und Europa: Dekonstruktion eines Klischees

In der öffentlichen Wahrnehmung vieler europäischer Länder gelten Roma immer wieder als eine spezielle Bevölkerungsgruppe, die spezifische Probleme verursacht. Am Beispiel der Gruppe der "Roma-Migranten" in Frankreich fällt auf, dass ein Großteil der Schwierigkeiten, mit denen diese Einwanderergruppe konfrontiert ist, damit zusammenhängt, welche Wahrnehmungen und Klischees von "Roma" in Politik, Institutionen und Medien vorherrschen. Der Begriff "Roma-Migranten" ist noch relativ jung und umschreibt verschiedene familiäre Gruppen aus Zentraleuropa und vom Balkan, die infolge des Zusammenbruchs der kommunistischen Regime emigriert sind. In Frankreich umfasst diese Gruppe von Einwanderern 15.000 bis 20.000 Personen vorwiegend aus Rumänien. Sie leben zumeist in temporären, nicht genehmigten Siedlungen in den Vorstädten französischer Großstädte. Die prekären Lebensumstände sind allerdings nicht auf eine in irgendeiner Art ethnisch-kulturell zu begründenden Präferenz eines "fahrenden Volkes" zurückzuführen, sondern auf Mechanismen der Ausgrenzung, die politisch, juristisch und gesellschaftlich begründet sind

Towards Blood Flow in the Virtual Human: Efficient Self-Coupling of HemeLB

Many scientific and medical researchers are working towards the creation of a virtual human - a personalised digital copy of an individual - that will assist in a patient's diagnosis, treatment and recovery. The complex nature of living systems means that the development of this remains a major challenge. We describe progress in enabling the HemeLB lattice Boltzmann code to simulate 3D macroscopic blood flow on a full human scale. Significant developments in memory management and load balancing allow near linear scaling performance of the code on hundreds of thousands of computer cores. Integral to the construction of a virtual human, we also outline the implementation of a self-coupling strategy for HemeLB. This allows simultaneous simulation of arterial and venous vascular trees based on human-specific geometries.Comment: 30 pages, 10 figures, To be published in Interface Focus (https://royalsocietypublishing.org/journal/rsfs

Finite difference calculations of permeability in large domains in a wide porosity range.

Determining effective hydraulic, thermal, mechanical and electrical properties of porous materials by means of classical physical experiments is often time-consuming and expensive. Thus, accurate numerical calculations of material properties are of increasing interest in geophysical, manufacturing, bio-mechanical and environmental applications, among other fields. Characteristic material properties (e.g. intrinsic permeability, thermal conductivity and elastic moduli) depend on morphological details on the porescale such as shape and size of pores and pore throats or cracks. To obtain reliable predictions of these properties it is necessary to perform numerical analyses of sufficiently large unit cells. Such representative volume elements require optimized numerical simulation techniques. Current state-of-the-art simulation tools to calculate effective permeabilities of porous materials are based on various methods, e.g. lattice Boltzmann, finite volumes or explicit jump Stokes methods. All approaches still have limitations in the maximum size of the simulation domain. In response to these deficits of the well-established methods we propose an efficient and reliable numerical method which allows to calculate intrinsic permeabilities directly from voxel-based data obtained from 3D imaging techniques like X-ray microtomography. We present a modelling framework based on a parallel finite differences solver, allowing the calculation of large domains with relative low computing requirements (i.e. desktop computers). The presented method is validated in a diverse selection of materials, obtaining accurate results for a large range of porosities, wider than the ranges previously reported. Ongoing work includes the estimation of other effective properties of porous media

Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers

The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case, developed for linear accelerators, and physics-based methods. The two in silico methods, each have their own advantages and limitations which, interestingly, complement each other. Here, we present an innovative infrastructural development that combines both approaches to accelerate drug discovery. The scale of the potential resulting workflow is such that it is dependent on supercomputing to achieve extremely high throughput. We have demonstrated the viability of this workflow for the study of inhibitors for four COVID-19 target proteins and our ability to perform the required large-scale calculations to identify lead antiviral compounds through repurposing on a variety of supercomputers

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads

The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive and too slow, especially in emergencies like the COVID-19 pandemic. In silico methodologies need to be improved both to select better lead compounds, so as to improve the efficiency of later stages in the drug discovery protocol, and to identify those lead compounds more quickly. No known methodological approach can deliver this combination of higher quality and speed. Here, we describe an Integrated Modeling PipEline for COVID Cure by Assessing Better LEads (IMPECCABLE) that employs multiple methodological innovations to overcome this fundamental limitation. We also describe the computational framework that we have developed to support these innovations at scale, and characterize the performance of this framework in terms of throughput, peak performance, and scientific results. We show that individual workflow components deliver 100 × to 1000 × improvement over traditional methods, and that the integration of methods, supported by scalable infrastructure, speeds up drug discovery by orders of magnitudes. IMPECCABLE has screened ∼ 1011 ligands and has been used to discover a promising drug candidate. These capabilities have been used by the US DOE National Virtual Biotechnology Laboratory and the EU Centre of Excellence in Computational Biomedicine