418 research outputs found

    Economic-based Distributed Resource Management and Scheduling for Grid Computing

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    Computational Grids, emerging as an infrastructure for next generation computing, enable the sharing, selection, and aggregation of geographically distributed resources for solving large-scale problems in science, engineering, and commerce. As the resources in the Grid are heterogeneous and geographically distributed with varying availability and a variety of usage and cost policies for diverse users at different times and, priorities as well as goals that vary with time. The management of resources and application scheduling in such a large and distributed environment is a complex task. This thesis proposes a distributed computational economy as an effective metaphor for the management of resources and application scheduling. It proposes an architectural framework that supports resource trading and quality of services based scheduling. It enables the regulation of supply and demand for resources and provides an incentive for resource owners for participating in the Grid and motives the users to trade-off between the deadline, budget, and the required level of quality of service. The thesis demonstrates the capability of economic-based systems for peer-to-peer distributed computing by developing users' quality-of-service requirements driven scheduling strategies and algorithms. It demonstrates their effectiveness by performing scheduling experiments on the World-Wide Grid for solving parameter sweep applications

    Bioinformatics

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    This book is divided into different research areas relevant in Bioinformatics such as biological networks, next generation sequencing, high performance computing, molecular modeling, structural bioinformatics, molecular modeling and intelligent data analysis. Each book section introduces the basic concepts and then explains its application to problems of great relevance, so both novice and expert readers can benefit from the information and research works presented here

    Scalable HPC & AI infrastructure for COVID-19 therapeutics

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    COVID-19 has claimed more than 2.7 × 106 lives and resulted in over 124 × 106 infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss innovations in computational infrastructure and methods that are accelerating and advancing drug design. Specifically, we describe several methods that integrate artificial intelligence and simulation-based approaches, and the design of computational infrastructure to support these methods at scale. We discuss their implementation, characterize their performance, and highlight science advances that these capabilities have enabled

    Optimal Mission Planning of Autonomous Mobile Agents for Applications in Microgrids, Sensor Networks, and Military Reconnaissance

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    As technology advances, the use of collaborative autonomous mobile systems for various applications will become evermore prevalent. One interesting application of these multi-agent systems is for autonomous mobile microgrids. These systems will play an increasingly important role in applications such as military special operations for mobile ad-hoc power infrastructures and for intelligence, surveillance, and reconnaissance missions. In performing these operations with these autonomous energy assets, there is a crucial need to optimize their functionality according to their specific application and mission. Challenges arise in determining mission characteristics such as how each resource should operate, when, where, and for how long. This thesis explores solutions in determining optimal mission plans around the applications of autonomous mobile microgrids and resource scheduling with UGVs and UAVs. Optimal network connections, energy asset locations, and cabling trajectories are determined in the mobile microgrid application. The resource scheduling applications investigate the use of a UGV to recharge wireless sensors in a wireless sensor network. Optimal recharging of mobile distributed UAVs performing reconnaissance missions is also explored. With genetic algorithm solution approaches, the results show the proposed methods can provide reasonable a-priori mission plans, considering the applied constraints and objective functions in each application. The contributions of this thesis are: (1) The development and analysis of solution methodologies and mission simulators for a-priori mission plan development and testing, for applications in organizing and scheduling power delivery with mobile energy assets. Applying these methods results in (2) the development and analysis of reasonable a-priori mission plans for autonomous mobile microgrids/assets, in various scenarios. This work could be extended to include a more diverse set of heterogeneous agents and incorporate dynamic loads to provide power to

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

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    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

    Research reports: 1991 NASA/ASEE Summer Faculty Fellowship Program

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    The basic objectives of the programs, which are in the 28th year of operation nationally, are: (1) to further the professional knowledge of qualified engineering and science faculty members; (2) to stimulate an exchange of ideas between participants and NASA; (3) to enrich and refresh the research and teaching activities of the participants' institutions; and (4) to contribute to the research objectives of the NASA Centers. The faculty fellows spent 10 weeks at MSFC engaged in a research project compatible with their interests and background and worked in collaboration with a NASA/MSFC colleague. This is a compilation of their research reports for summer 1991

    Simulating molecular docking with haptics

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    Intermolecular binding underlies various metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow the study of the binding process. In molecular docking, haptics enables the user to sense the interaction forces and intervene cognitively in the docking process. Haptics-assisted docking systems provide an immersive virtual docking environment where the user can interact with the molecules, feel the interaction forces using their sense of touch, identify visually the binding site, and guide the molecules to their binding pose. Despite a forty-year research e�ort however, the docking community has been slow to adopt this technology. Proprietary, unreleased software, expensive haptic hardware and limits on processing power are the main reasons for this. Another signi�cant factor is the size of the molecules simulated, limited to small molecules. The focus of the research described in this thesis is the development of an interactive haptics-assisted docking application that addresses the above issues, and enables the rigid docking of very large biomolecules and the study of the underlying interactions. Novel methods for computing the interaction forces of binding on the CPU and GPU, in real-time, have been developed. The force calculation methods proposed here overcome several computational limitations of previous approaches, such as precomputed force grids, and could potentially be used to model molecular exibility at haptic refresh rates. Methods for force scaling, multipoint collision response, and haptic navigation are also reported that address newfound issues, particular to the interactive docking of large systems, e.g. force stability at molecular collision. The i ii result is a haptics-assisted docking application, Haptimol RD, that runs on relatively inexpensive consumer level hardware, (i.e. there is no need for specialized/proprietary hardware)

    Seventh Biennial Report : June 2003 - March 2005

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    High-Performance Modelling and Simulation for Big Data Applications

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    This open access book was prepared as a Final Publication of the COST Action IC1406 “High-Performance Modelling and Simulation for Big Data Applications (cHiPSet)“ project. Long considered important pillars of the scientific method, Modelling and Simulation have evolved from traditional discrete numerical methods to complex data-intensive continuous analytical optimisations. Resolution, scale, and accuracy have become essential to predict and analyse natural and complex systems in science and engineering. When their level of abstraction raises to have a better discernment of the domain at hand, their representation gets increasingly demanding for computational and data resources. On the other hand, High Performance Computing typically entails the effective use of parallel and distributed processing units coupled with efficient storage, communication and visualisation systems to underpin complex data-intensive applications in distinct scientific and technical domains. It is then arguably required to have a seamless interaction of High Performance Computing with Modelling and Simulation in order to store, compute, analyse, and visualise large data sets in science and engineering. Funded by the European Commission, cHiPSet has provided a dynamic trans-European forum for their members and distinguished guests to openly discuss novel perspectives and topics of interests for these two communities. This cHiPSet compendium presents a set of selected case studies related to healthcare, biological data, computational advertising, multimedia, finance, bioinformatics, and telecommunications
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