Every function of a living cell, in organisms from algae to humans, depends on proteins doing their genetically assigned jobs. Proteins in our muscle tissues enable us to move. Others drive the chemical reactions—digestion, respiration, metabolism, waste processing—that keep our bodies working. Still others act as switches for controls such as genes and hormones.

Proteins are great at their jobs—the most efficient machines on earth. But scientists believe there are ways to increase their efficiency and speed at tasks that have taken on a new urgency for humans, such as quickly and inexpensively converting cellulose in grass and wood into ethanol to produce transportation fuels. Also, biologists are looking for ways to reform proteins gone bad, like those whose shapes become corrupted to produce prions, the harbingers of disorders such as Alzheimer’s and mad-cow disease.

Biological research teams are using the Oak Ridge Leadership Computing Facility supercomputers to build the knowledge base required to realize the potential of protein engineering. They are revealing how proteins in the cell membrane regulate the flow of materials into and out of the cell. Their discoveries will show us how to harness these molecular machines to expedite the productivity and speed of chemical processes, enable new types of industry, design new pharmaceuticals and medical therapies, and improve human lives in myriad ways.

Current Active Biology Projects

Biology

AI-Enabled Computational Cancer Phenotyping for Precision Oncology

Current PI: John Gounley, Oak Ridge National Laboratory (ORNL)
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Biology

Breaking the gene annotation bottleneck with structure-based machine learning

Current PI: Jeffrey Skolnick, Georgia Institute of Technology
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Biology

Rapid Drug Discovery for COVID19 – Application to Human Targets

Current PI: Rangaprasad Sarangarajan, BERG LLC
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Biology

Determining The Contribution of Glycosylation To SARS-CoV-2 S-protein Conformational Dynamics

Current PI: James Gumbart, Georgia Institute of Technology
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Biology

COVID-19: Molecular Simulations and Underexplored Drug Targets

Current PI: Jason Crain, International Business Machines Corporation (IBM)
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Allocation Hours: 0

Biology

Prediction of Synergistic Drug Combinations for Treatment of COVID-19

Current PI: Jennifer Diaz, Icahn School of Medicine at Mount Sinai
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Biology

Dissecting inhibitor impacts on viral RNA polymerase and fidelity control of RNA synthesis in SARS-CoV-2

Current PI: Jin Yu, University of California - Irvine
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Biology

Drug Discovery for COVID-19

Current PI: Jeremy Smith, University of Tennessee
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Biology

Structural Modeling of COVID-19 with HP

Current PI: Debsindhu Bhowmik, Oak Ridge National Laboratory (ORNL)
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Biology

Targeting the SARS-CoV-2 Proteome with Artificial Intelligence (AI) Driven Small Molecule Design and Screening

Current PI: Rick Stevens, Argonne National Laboratory
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Biology

Extreme scale multiphysics models to predict metastatic tumor cell fate

Current PI: Amanda Randles, Duke University
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Biology

Integrating HPC Molecular Simulation With Neutron Scattering to Study Complex Biological Systems

Current PI: Loukas Petridis, Oak Ridge National Laboratory (ORNL)
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Biology

Global Climatype Clustering: Precision Agriculture for Bioenergy

Current PI: Daniel Jacobson, Oak Ridge National Laboratory (ORNL)
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Biology

Molecular Dynamics of Motor-protein Networks in Cellular Energy Metabolism

Current PI: Abhishek Singharoy, Arizona State University
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000

Biology

Enabling the Design of Drugs that Achieve Good Effects Without Bad Ones

Current PI: Ron Dror, Stanford University
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 786,000

Biology

Solvent Disruption of Biomass for the Production of Biofuels and Bioproducts

Current PI: Jeremy Smith, University of Tennessee
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000

Biology

Advanced Computational Modeling of Molecular Machines in Gene Regulation

Current PI: Ivaylo Ivanov, Georgia State University
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000

Biology

Structural Elements in the Evolution of Mechanisms in Substance Transporters

Current PI: Harel Weinstein, Cornell University
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000