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
Integrating HPC Molecular Simulation With Neutron Scattering to Study Complex Biological Systems
Current PI: Loukas Petridis, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0
Biology
Global Climatype Clustering: Precision Agriculture for Bioenergy
Current PI: Daniel Jacobson, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0
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: 5,000
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