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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)
Hemagglutinin (HA) binds to sialylated glycans exposed on the host cell surface in the initial stage of avian influenza virus infection. It has been previously hypothesized that glycan topology plays a critical role in the human adaptation of avian flu viruses, such as the potentially pandemic H5N1. Comparative molecular dynamics studies are complementary(More)
The grid-based infrastructure enables large-scale scientific applications to be run on distributed resources and coupled in innovative ways. However, in practice, grid resources are not very easy to use for the end-users who have to learn how to generate security credentials, stage inputs and outputs, access grid-based schedulers, and install complex client(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)
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)
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)
Articles E cological communities comprise complex networks of individuals interacting with each other and with their environment. Two major challenges for scientists, managers, and policymakers are (1) understanding the forces that organize these heterogeneous systems across space and time (Levin 1992, Levin et al. 1997, Brown et al. 2002) and (2) using(More)
Cyberinfrastructure makes the development and deployment of bioinformatics applications easier by providing the framework and components that may be loosely coupled using service oriented architecture. Here we describe an end to end prototype environment that allows existing applications to run on the grid, taking advantage of open source software that(More)