UTHSCSA Computational Facilities

OpenAUC: The goals of the Open AUC (Analytical Ultracentrifugation) Project are to stimulate AUC innovation by improving instrumentation, detectors, acquisition and analysis software, and collaborative tools. These improvements are needed for the next generation of AUC-based research. The openAUC Project combines on-going work from several different groups. The Open AUC strategy facilitates collaborations, encourages sharing, and eliminates the chronic impediments that have plagued AUC innovation for the last 20 years.

UltraScan III: UltraScan is a comprehensive data analysis software package for hydrodynamic data. The software features several integrated software components:
1. an integrated data editing, analysis and visualization environment with a portable, multi-platform graphical user interface written in Qt/C++.
2. a MySQL database backend for data storage and management.
3. an MPI-based high-performance computing module for finite element modeling of the AUC experiments using several optimization methods, including 2-dimensional spectrum analysis, parametrically constrained spectrum analysis, genetic algorithms, and Monte Carlo analysis. This software is installed on major US supercomputers, including Stampede, Lonestar, Comet and Jetstream, as well as several private and university owned clusters, and clusters in Germany and Finland.
UltraScan-SOMO: This component includes the SOlution MOdeler for the simulation of hydrodynamic parameters from PDB files obtained in X-ray crystallography and NMR experiments, and offers utilities for the analysis of Brownian dynamics, discrete molecular dynamics, small angle X-ray and neutron scattering, and bead modeling.

UltraScan-GridControl: A backend daemon that manages the flow of data in the UltraScan Science Gateway and acts as an intermediate in the communications between the cluster, the database, the web-based user interface, and the GFAC/Airavata gateway middleware.

The UltraScan Laboratory Information Management System (US-LIMS-III): US-LIMS is an NSF-funded Science Gateway that provides high-perfomance computing access to institutions in the US, Canada, Asia, Australia, and Europe. It also functions as a collaborative tool for exchanging experimental information.