Multi-scale modeling of molecular processes
The Molecular Biophysics Group at Oak Ridge National Laboratory uses high-performance computer simulation, machine learning, deep learning-based structure prediction, and other computational approaches to explore the molecular mechanisms underlying numerous biological processes. Understanding the three-dimensional structure, function, and dynamics of biological macromolecules drives discoveries in molecular biology, environmental science, bioenergy, and biomedical research. The group focuses on modeling and simulation methods development, cell membrane simulations, protein/enzyme engineering, and therapeutic discovery.
ORNL scientists used molecular dynamics simulations, exascale computing, lab testing and analysis to accelerate the development of an energy-saving method to produce nanocellulosic fibers— a strong, lightweight biomaterial ideal as a composite for 3D-printing structures for housing and vehicle assemblies. Credit: Andy Sproles/ ORNL, U.S. Dept. of Energy.
In bioenergy-related research, researchers in the group investigate the molecular forces that stabilize lignocellulosic biomass in plants. Understanding these forces is crucial for optimizing biomass pretreatment processes that directly impact the efficiency of bioenergy and biomaterial production.
In biomedical research, the group focuses on therapeutic discovery and design. The team applies structure-based approaches and advanced machine learning techniques to enhance predictions of ligand binding, informing the discovery of new inhibitors. The team’s drug design efforts have led to the discovery of molecules that are active against many different targets. Researchers also leverage enhanced sampling methods to simulate protein dynamics to develop targeted therapeutic interventions.
The team employs ORNL supercomputing resources at the Oak Ridge Leadership Computing Facility, and uses simulation methods to interpret experimental data obtained from neutron scattering experiments conducted at the Spallation Neutron Source. Collaborative efforts are enhanced through close partnership with the ORNL-University of Tennessee Center for Molecular Biophysics.
