Oak Ridge Leadership Computing Facility – The OLCF was established at Oak Ridge National Laboratory in 2004 with the mission of standing up a supercomputer 100 times more powerful than the leading systems of the day.

COVID-19 Project Utilization

Project	Number of Jobs Run To-Date	Node Hours Used To-Date	Number of Jobs Running Now	Nodes in Use Now
Accelerating COVID-19 drug discovery through leadership-scale graph neural net machine learning PI: Thomas Miller, Entos, Inc.	141	487	0	0
Cleveland Clinic COVID-19 Computational Science Projects Requiring Additional Compute Needs PI: Feixiong Cheng, Cleveland Clinic	161	42,353	0	0
Computational Systems Biology for Viral Detection and Classification of Emerging Infections and Rapid Identification of Causal Agents and Mechanisms PI: Daniel Jacobson, Oak Ridge National Laboratory (ORNL)	7,707	278,640	1	1
COVID research PI: Bobby Sumpter, Oak Ridge National Laboratory (ORNL)	43	3,270	0	0
COVID-19: Molecular Simulations and Underexplored Drug Targets PI: Jason Crain, International Business Machines Corporation (IBM)	608	5,226	20	20
COVID-19: Submodular Optimization & Graph Clustering Approaches for Designing Effective Vaccination Strategies PI: Mahantesh Halappanavar, Pacific Northwest National Laboratory	159	1,751	0	0
Determining The Contribution of Glycosylation To SARS-CoV-2 S-protein Conformational Dynamics PI: James Gumbart, Georgia Institute of Technology	3,558	161,340	1	1
Dissecting inhibitor impacts on viral RNA polymerase and fidelity control of RNA synthesis in SARS-CoV-2 PI: Jin Yu, University of California - Irvine	759	7,011	0	0
Drug Discovery for COVID-19 PI: Jeremy Smith, University of Tennessee	10,298	628,115	0	0
Forecasting COVID-19 Infections across the US PI: Jesse Piburn, Oak Ridge National Laboratory (ORNL)	0	0	0	0
Molecular Simulations of Complexes of SARS-CoV Spike Proteins with Human Receptor ACE2 PI: Sameer Varma, University of South Florida	5,088	15,157	0	0
Multiscale Modeling of SARS-CoV-2 Virion and Structural Proteins PI: Gregory Voth, University of Chicago	957	30,612	4	8
Pandemic Modeling for COVID-19 PI: Byung Park, Oak Ridge National Laboratory (ORNL)	68	248	0	0
Physical Models of COVID-19 Related Proteins PI: Ken Dill, State University of New York at Stony Brook	703	50,481	0	0
Prediction of Synergistic Drug Combinations for Treatment of COVID-19 PI: Jennifer Diaz, Icahn School of Medicine at Mount Sinai	384	1,989	0	0
Rapid Drug Discovery for COVID19 - Application to Human Targets PI: Rangaprasad Sarangarajan, BERG LLC	276	7,526	0	0
Simulating the Transmission and Dispersion of Aerosol in Turbulent Flows PI: Ramesh Balakrishnan, Argonne National Laboratory	1	1	0	0
Simulation of Full-scale, Membrane-Bound SARS-CoV2 Spike Proteins in Crowded Viral Envelope PI: Karan Kapoor, University of Illinois at Urbana-Champaign	290	59,552	1	128
Structural Modeling of COVID-19 with HP PI: Debsindhu Bhowmik, Oak Ridge National Laboratory (ORNL)	4,349	120,927	0	0
Targeting the SARS-CoV-2 Proteome with Artificial Intelligence (AI) Driven Small Molecule Design and Screening PI: Rick Stevens, Argonne National Laboratory	4,362	397,424	0	0
Using MD and QM/MM to improve drug candidates for nCoV-19 targets PI: Gerardo Cisneros, University of North Texas	833	37,670	0	0
	40,745	1,849,779	27	158