Molecular Biophysics

Molecular Biophysics

The Molecular Biophysics group performs research at the interface of biological, environmental, physical, computational and neutron sciences. Our goal is to study and understand the function of biologically relevant molecular systems by employing high-performance computer simulations and data-driven predictive modeling. Our areas of impact include bioenergy, mercury biogeochemistry, cell membranes, drug and vaccine design, and characterizing the atomic-level details underlying molecular function. Complementary research efforts are conducted through the ORNL-University of Tennessee Center for Molecular Biophysics.

Publications

The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time

Internal motions of proteins are essential to their function. The time dependence of protein structural fluctuations is highly complex, manifesting subdiffusive, non-exponential behaviour with...

Modeling of the Passive Permeation of Mercury and Methylmercury Complexes Through a Bacterial Cytoplasmic Membrane

Cellular uptake and export are important steps in the biotransformation of mercury (Hg) by microorganisms. However, the mechanisms of transport across biological membranes remain unclear. Membrane-...

Impact of hydration and temperature history on the structure and dynamics of lignin

The full utilization of plant biomass for the production of energy and novel materials often involves high temperature treatment. Examples include melt spinning of lignin for manufacturing low-cost...

Capabilities & Research Areas

This group performs research at the interface of biological, environmental, physical, computational and neutron sciences. Our goal is to study and understand the function of biologically relevant molecular systems by employing high-performance computer simulations and data-driven predictive modeling. Our areas of impact include bioenergy, mercury biogeochemistry, cell membranes, drug and vaccine design, and characterizing the atomic-level details underlying molecular function.