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

Scaling Up Parallelized Ortholog Detection Algorithms for Comparative Genomics of Bacterial Genomes

Current PI: Daniel Jacobson, Oak Ridge National Laboratory (ORNL), Oak Ridge National Laboratory (ORNL)
Allocation Source: INCITE
Allocation Hours: 70,000,000

Biology

Influenza Druggability and Transmissibility through the Computational Microscope

Current PI: Rommie Amaro, University of California - San Diego
Allocation Source: INCITE
Allocation Hours: 80,000,000

Biology

All-atom Simulations of Photosynthetic and Respiratory Energy Conversion

Current PI: Abhishek Singharoy, Arizona State University
Allocation Source: INCITE
Allocation Hours: 80,000,000

Biology

Unraveling Autoimmune Diseases with Adapted Protein Simulation

Current PI: Cecilia Clementi, Rice University
Allocation Source: INCITE
Allocation Hours: 65,000,000