On Enabling Hydrodynamics Data Analysis of Analytical Ultracentrifugation Experiments

Abstract

A new modular approach to enable scientific applications with UNICORE has been designed which employs modern elements of seamless web based access for abstraction and encapsulation. The approach uses the Apache Airavata software framework which is applicable and used by a wide variety of scientific gateways, which represent a community-oriented web based interface to computing and storage resources. Scientific gateways have shown a broad impact in computational science and brought many advances to various scientific communities in the last decade and even more research advances are expected when using them with the everincreasing amounts of large quantities of datasets that are often referred to as ’big data’. This paper provides insights into benefits for the UNICORE community in working with existing scientific gateways and their strong user communities. While this new approach is more general in nature, we offer throughout the paper a concrete example of how initial work with scientific gateway communities enable a hydrodynamics data analysis of analytical ultracentrifugation experiments. The approach improves the ease of use in using UNICORE by performing seamlessly computational science so that more scientists can benefit from the strong UNICORE capabilities and its underlying computational resources. Furthermore the approach allows for creating ’collaborative workspaces’ specifically optimized for specific scientific communities, including data and computing resources and to make existing datasets accessible and useful to the broader scientific communities that use scientific gateways on a daily basis. The design approach has been tested in a real supercomputer deploment which has been used by several researchers of a larger scientific community in the bio-chemistry field. We report first results of the inter-working of UNICORE with a specific scientific gateway while not losing sight of the more general applicability of the approach with other gateways