The Bridge - Issue 1, 2021 - 16

Feature

Advanced Manufacturing Innovation Helps Industry in COVID-19 Fight

health care system. Every industry we talk to wants to help. Our role is to
provide them the tools they need to be successful. "
ORNL scientists designed a mold prototype made of polymer, which
Lawrence Livermore National Laboratory will print and deliver to a nearby
industry partner for evaluation. After industry testing, ORNL will use additive
manufacturing and machine tooling to produce a metal mold from the
prototype that can be used to make millions of parts.
" ORNL's additive design experts and state-of-the-art equipment make this
quick turnaround possible, " Love said. " It would take months to manufacture
this tooling in the traditional way, but our researchers are doing it in days. "
The final step, Love said, is to confirm that the mold works so it can be
replicated quickly and enable the mass production of collection tubes.

Ventilators and more
ORNL is also researching how to reverse engineer ventilators to 3D print
tooling so companies can mass produce them and investigating how
to assist with drug delivery and automation.
-Jennifer Burke

ACKNOWLEDGMENTS

This research was supported by the DOE Office of Science through the
National Virtual Biotechnology Laboratory, a consortium of DOE national
laboratories focused on response to COVID-19, with funding provided by
the Coronavirus CARES Act.
FEATURED RESEARCHERS
Dr. Merlin Theodore is the director of the Carbon Fiber
Technology Facility at ORNL, where she also leads the
Advanced Fibers Manufacturing group in the Manufacturing
Science Division of the Energy Technology and Science
Directorate. In these roles, she leads the development,
maturation, and transfer of innovative advanced fiber
technology and supports the associated fabrication of advanced
fiber composite components for use in high-volume energy
applications. Dr. Theodore holds a Ph.D. in material sciences
from Tuskegee University in Alabama.
Dr. Uday Vaidya is the University of Tennessee-ORNL
Governor's Chair in advanced composites manufacturing;
a professor in the Mechanical, Aerospace, and Biomedical
Engineering Department at the University of Tennessee,
Knoxville; and the chief technology officer for the Institute
for Advanced Composites and Manufacturing Innovation. He
received his Ph.D. in mechanical engineering from Auburn
University in Alabama. His research interests include advanced
composites; composite materials and manufacturing;
applications development; dynamic response; nondestructive evaluation; sustainable
and green materials; composites design; process modeling and mechanics; composites
recycling and sustainability; sound and vibration damping; hybrid materials; and
multiscale, multifunctional, and nanobio materials.

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Figure 1: Stephanie Galanie tests the results of computational simulations, neutron scattering experiments, and x-ray studies in the laboratory.
Experimental validation is necessary for researchers to refine their approach and is critical to advance new treatments for COVID-19. Credit: Carlos
Jones/ORNL, U.S. Dept. of Energy.

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One of the biggest challenges of drug discovery lies
in the fact that scientists must search through an
almost infinite space of chemical compounds to find
one that might be capable of interfering with the
infectious disease process. When the SARS-CoV-2
virus that causes COVID-19 began sweeping the
globe, scientists knew that finding treatments would
be no easy feat. The novel coronavirus was uncharted
territory. Any protein-small molecule interaction might
be the key to thwarting it.
A multi-institutional team, led by a group of
investigators at the U.S. Department of Energy's
(DOE) Oak Ridge National Laboratory (ORNL), has
been studying various SARS-CoV-2 protein targets,
including the virus's main protease. This protein plays
a key role in viral replication by snipping the virus's

newly made protein chain into smaller functional
units that do the work to help it replicate.
This project began with the launch of a collaborative
effort with NVIDIA and Scripps Research to create
and run a new version of the AutoDock-GPU
molecular modeling code, optimizing it for highthroughput molecular docking simulations on the
Summit supercomputer at the Oak Ridge Leadership
Computing Facility (a DOE Office of Science
user facility).
For each separate docking simulation, the team
generated 20 possible poses, or configurations,
showing how each synthetically producible compound
might fit inside of the viral protein structure's binding
pocket. To accurately model the protein, the team
used crystallographic structures from neutron
scattering experiments performed at the High Flux

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The Bridge - Issue 1, 2021

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