The Center for Molecular Biophysics (CMB) at Oak Ridge National Laboratory (ORNL) has been advancing molecular science since 2006, with support from ORNL and the University of Tennessee. The center conducts research at the intersection of biology, chemistry, physics, computation, and neutron sciences, using high-performance computer simulations and biophysical experiments to study the structure and function of biologically relevant molecular systems.
A significant area of research at CMB focuses on subsurface biogeochemistry and environmental science, particularly understanding how bacteria interact with contaminants like mercury. Scientists investigate bacterial mercury-resistance proteins and the catalytic mechanisms of enzymes that degrade mercury, with the goal of developing new methods to reduce mercury pollution.
CMB is also a leader in bioenergy and biomass research, working to improve biofuel production by studying the physical and chemical properties of lignin, cellulose, and biomass-degrading microbes. Researchers explore the role of hydrogen bonding in cellulose breakdown, examine the catalytic mechanisms of cellulose-degrading enzymes, and investigate how lignin and cellulose interact to find more efficient ways to process biomass.
Scientists use computational and neutron-based techniques to study protein folding, dynamics, and function, examining structured folding pathways, sugar recognition by ricin-like domains, and the identification of mercury methylation genes and proteins. These studies provide valuable insights into molecular mechanisms underlying environmental and biological processes.
CMB harnesses ORNL’s supercomputing resources to perform large-scale simulations of biomolecular systems. Researchers conduct multimillion-atom simulations of biomass breakdown and use rapid ligand docking to accelerate drug discovery. The center also integrates neutron scattering with computational modeling to examine protein interactions at the atomic level. This approach helps researchers study biomolecular dynamics and understand how biomembranes are structured and how lipids move within them.
CMB helps scientists bridge molecular insights with larger biological systems, contributing to advancements in precision medicine, synthetic biology, and bioengineering. By combining high-performance computing, neutron science, and experimental biophysics, researchers can continue to push the boundaries of molecular science and enhance scientific understanding of biomolecular systems.