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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.
51 14 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)
6,772 266,987 4 56
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)
532 3,879 0 0
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
1,975 92,797 3 10
Dissecting inhibitor impacts on viral RNA polymerase and fidelity control of RNA synthesis in SARS-CoV-2
PI: Jin Yu, University of California - Irvine
633 5,021 0 0
Drug Discovery for COVID-19
PI: Jeremy Smith, University of Tennessee
9,591 610,129 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
4,947 14,960 2 2
Multiscale modeling of SARS-CoV-2 virion and structural proteins
PI: Gregory Voth, University of Chicago
645 20,281 13 26
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
158 6,952 0 0
Simulating the Transmission and Dispersion of Aerosol in Turbulent Flows
PI: Ramesh Balakrishnan, Argonne National Laboratory
0 0 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
53 5,935 2 128
Structural Modeling of COVID-19 with HP
PI: Debsindhu Bhowmik, Oak Ridge National Laboratory (ORNL)
4,223 120,161 0 0
Targeting the SARS-CoV-2 Proteome with Artificial Intelligence (AI) Driven Small Molecule Design and Screening
PI: Rick Stevens, Argonne National Laboratory
4,205 386,033 0 0
Using MD and QM/MM to improve drug candidates for nCoV-19 targets
PI: Gerardo Cisneros, University of North Texas
510 19,518 0 0
35,813 1,652,757 24 222

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The Impact of Exascale Computing on Modeling and Simulation with Big Data and AI

ORNL Associate Laboratory Director Jeff Nichols discusses the promise of truly transformative science with exascale computing and the Frontier system