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OSPool Project

SSGAforCSP

Principal Investigator

Julio Facelli

Organization

University of Utah

Field of Science

Bioinformatics

Description

This project will use the OSG to demonstrate the feasibility of using a new steady state genetic algorithm (SSGA), recently introduced by the MGAC collaboration, to predict the crystal structures of molecules of pharmaceutical interest. The OSG resources are ideal for this project because the SSGA requires a large number of independent energy calculations of candidate structures. These calculations for simple molecules will use the DFT approach, using software already available in the OSG.

56,544

Jobs Ran

1,872,720

CPU Core Hours

20

Contributing Institutions

Contributing Institutions

Jobs by Institution
  • Syracuse University — 25,175 (44.5%)
  • University of Connecticut — 9,656 (17.1%)
  • Clemson University — 4,977 (8.8%)
  • University of Notre Dame — 3,749 (6.6%)
  • American Museum of Natural History — 3,717 (6.6%)
  • Rhodes College — 2,302 (4.1%)
  • University of Alabama — 1,976 (3.5%)
  • University of Wisconsin–Milwaukee — 1,591 (2.8%)
  • Franklin & Marshall College — 1,467 (2.6%)
  • Florida State University — 912 (1.6%)
  • California Institute of Technology — 306 (0.5%)
  • University of Michigan — 247 (0.4%)
  • University of Wisconsin–Madison — 183 (0.3%)
  • University of Nebraska System — 115 (0.2%)
  • Brookhaven National Laboratory — 54 (0.1%)
  • Other — 117 (0.2%)
Map of Contributing Institutions