Molecular Dynamics

Each year, 500,000 babies are born with a genetic disorder called sickle cell disease, a chronic illness that causes patients’ red blood cells to be abnormally shaped and to …
Read More

In 2017, the Oak Ridge Leadership Computing Facility celebrated 25 years of leadership in high-performance computing. This article is part of a series summarizing a dozen significant contributions to science …
Read More

In 2017, the Oak Ridge Leadership Computing Facility celebrated 25 years of leadership in high-performance computing. This article is part of a series summarizing a dozen significant contributions to science …
Read More

Ada Sedova, a postdoctoral research associate at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL), tries to spend quality time away from her computer screen—where she is …
Read More

In the fight against cancer, cancer cells often find ways to fight back. One means is by stocking the cell membrane with proteins that pump foreign substances—including anticancer drugs—out of …
Read More

To maximize computing power and efficiency, hybrid supercomputers run on multiple types of processors. For computational scientists, the benefit of this arrangement is the potential to accomplish more science in …
Read More

A Cornell-led research team is using Titan to study cells’ sodium-powered neurotransmitter transporters in atomistic detail
Read More

To better understand lignin, a problematic molecule for next-generation biofuel production, a team from ORNL created one of the largest biomolecular simulations to date—a 23.7-million atom system representing pretreated biomass in the presence of enzymes.
Read More

A University of Tennessee-Oak Ridge National Laboratory research team is using Titan to gain a better understanding of why experimental biofuel pretreatments work—a measure that helps guide research into cost-effective cellulosic ethanol.
Read More

A team of researchers, led by Oak Ridge National Laboratory’s Pratul Agarwal, is seeking to obtain key insights into the fundamental underpinnings of how enzymes work and, in particular, what makes them such great catalysts.
Read More