Image

Molecular Dynamics

A Problem with Polymer Theory
7 months ago

A Problem with Polymer Theory

By  •  7 months ago  •  Science

Researchers at the Center for Nanophase Materials Sciences, a US Department of Energy (DOE) Office of Science User Facility located at DOE’s Oak Ridge National Laboratory (ORNL), used high-performance computing …
Read More

A Shortcut to Modeling Sickle Cell Disease
10 months ago

A Shortcut to Modeling Sickle Cell Disease

By  •  10 months ago  •  Science

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

OLCF 25: Improving Everyday Products
12 months ago

OLCF 25: Improving Everyday Products

By  •  12 months ago  •  OLCF History

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

OLCF 25: Breaking Down Biomass
12 months ago

OLCF 25: Breaking Down Biomass

By  •  12 months ago  •  OLCF History

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

OLCF Postdoc Fuses the Gap Between Experiment and Computation
1 year ago

OLCF Postdoc Fuses the Gap Between Experiment and Computation

By  •  1 year ago  •  People

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

Titan Helps Researchers Suck Mystery Out of Cell’s ‘Vacuum Cleaners’
1 year ago

Titan Helps Researchers Suck Mystery Out of Cell’s ‘Vacuum Cleaners’

By  •  1 year ago  •  Science

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

Multitasking Framework Accelerates Scientific Discovery
2 years ago

Multitasking Framework Accelerates Scientific Discovery

By  •  2 years ago  •  Technology

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

Opening Neurotransmission’s Gatekeepers
2 years ago

Opening Neurotransmission’s Gatekeepers

By  •  2 years ago  •  Science

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

Titan Probes Depths of Biofuel’s Biggest Barrier
3 years ago

Titan Probes Depths of Biofuel’s Biggest Barrier

By  •  3 years ago  •  Science

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

Biofuel Researchers Employ Titan to Probe ‘Lignin Shield’
3 years ago

Biofuel Researchers Employ Titan to Probe ‘Lignin Shield’

By  •  3 years ago  •  Science

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

Unraveling Enzymes
4 years ago

Unraveling Enzymes

By  •  4 years ago  •  Science

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