Peter W. Arzberger

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Avian influenza virus subtype H5N1 is a potential pandemic threat with human-adapted strains resistant to antiviral drugs. Although virtual screening (VS) against a crystal or relaxed receptor structure is an established method to identify potential inhibitors, the more dynamic changes within binding sites are neglected. To accommodate full receptor(More)
— The Grid-based computational infrastructure enables large-scale scientific applications to be run on distributed resources and coupled in innovative ways. However, in practice, Grid-based resources are not very easy to use for the end-user. The end-user has to learn how to generate security credentials, stage inputs and outputs, access Grid-based(More)
To gauge the current commitment to scientific research in the United States of America (US), we compared federal research funding (FRF) with the US gross domestic product (GDP) and industry research spending during the past six decades. In order to address the recent globalization of scientific research, we also focused on four key indicators of research(More)
Access to and sharing of data are essential for the conduct and advancement of science. This article argues that publicly funded research data should be openly available to the maximum extent possible. To seize upon advancements of cyberinfrastructure and the explosion of data in a range of scientific disciplines, this access to and sharing of publicly(More)
SUMMARY Many production Grid and e-Science infrastructures have begun to offer services to end-users during the past several years with an increasing number of scientific applications that require access to a wide variety of resources and services in multiple Grids. Therefore, the Grid Interoperation Now—Community Group of the Open Grid Forum—organizes and(More)
The ongoing global effort of genome sequencing is making large scale comparative proteomic analysis an intriguing task. The Encyclopedia of Life (EOL; http://eol.sdsc.edu) project aims to provide current functional and structural annotations for all available proteomes, a computational challenge never seen before in biology. Using an integrative genome(More)
Solutions to complex problems may be developed using workflow tools such as Kepler that coordinate different interoperable services. The availability of this type of cyberinfrastructure suggests that new applications should be designed with the grid in mind, using service oriented architecture for interoperability and efficiency. This approach may enable(More)
This practices and experience paper describes the coordination, design, implementation, availability, and performance of the Pacific Rim Applications and Grid Middleware Assembly (PRAGMA) Grid Testbed. Applications in high-energy physics, genome annotation, quantum computational chemistry, wildfire simulation, and protein sequence alignment have driven the(More)
The goal of the Encyclopedia of Life (EOL) Project is to predict structural information for all proteins, in all organisms. This calculation presents challenges both in terms of the scale of the computational resources required (approximately 1.8 million CPU hours), as well as in data and workflow management. While tools are available that solve some(More)