DescriptionThis 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.
OrganizationUniversity of Utah
DepartmentBiomedical Informatics
Sponsor Campus GridOSG Connect
Principal Investigator
Julio Facelli
Field Of ScienceBioinformatics