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Thursday, July 22 • 9:00am - 9:10am
DELTA-Topology: A Science Gateway for Experimental and Computational Chemical Data Analysis using Topological Models

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Chemical data are diverse and complex, are obtained from experimental and computational modeling, and may encode large degrees of freedom of movement of particles such as whole assemblies, clusters, molecules, atoms, and even nuclei and electrons. To derive knowledge from this data requires analyses using a variety of techniques including approximation, dimensionality reduction, principal component analysis, and topological analysis. In this manuscript we describe the DELTA Science Gateway that integrate several types of mathematical and topological analysis software for chemical data analysis. The focus is on energy landscape data derived from experimental and computational modeling techniques towards understanding the principals involved in structure and function of molecular moieties, particularly in delineating the mechanism of catalytic activity. The gateway design, creation and production deployment will be discussed. The DELTA gateway is hosted under the SciGaP project at Indiana University powered by Apache Airavata gateway middleware framework. The gateway provides an integrated infrastructure for simulations and analysis on XSEDE and IU HPC resources and interactive visualization through locally deployed VNC client and a JupyterHub deployed on the XSEDE Jetstream cloud using virtual clusters. The gateway provides intuitively simple user interfaces for providing simulation input data, combines available model data, and enables users to set up and execute the simulation/analyses at the HPC systems.

Thursday July 22, 2021 9:00am - 9:10am PDT
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