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Molecular Dynamics

OLCF 25: Breaking Down Biomass
5 years ago

OLCF 25: Breaking Down Biomass

By  •  5 years 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 …
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OLCF 25: Improving Everyday Products
5 years ago

OLCF 25: Improving Everyday Products

By  •  5 years 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 …
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OLCF Postdoc Fuses the Gap Between Experiment and Computation
5 years ago

OLCF Postdoc Fuses the Gap Between Experiment and Computation

By  •  5 years 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 …
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Titan Helps Researchers Suck Mystery Out of Cell’s ‘Vacuum Cleaners’
5 years ago

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

By  •  5 years 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 …
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Multitasking Framework Accelerates Scientific Discovery
6 years ago

Multitasking Framework Accelerates Scientific Discovery

By  •  6 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 …
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Opening Neurotransmission’s Gatekeepers
6 years ago

Opening Neurotransmission’s Gatekeepers

By  •  6 years ago  •  Science

A Cornell-led research team is using Titan to study cells’ sodium-powered neurotransmitter transporters in atomistic detail
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Titan Probes Depths of Biofuel’s Biggest Barrier
7 years ago

Titan Probes Depths of Biofuel’s Biggest Barrier

By  •  7 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.
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Biofuel Researchers Employ Titan to Probe ‘Lignin Shield’
7 years ago

Biofuel Researchers Employ Titan to Probe ‘Lignin Shield’

By  •  7 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.
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Unraveling Enzymes
8 years ago

Unraveling Enzymes

By  •  8 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.
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