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Molecular Dynamics

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

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

By  •  4 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
5 years ago

Multitasking Framework Accelerates Scientific Discovery

By  •  5 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
5 years ago

Opening Neurotransmission’s Gatekeepers

By  •  5 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
6 years ago

Titan Probes Depths of Biofuel’s Biggest Barrier

By  •  6 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’
6 years ago

Biofuel Researchers Employ Titan to Probe ‘Lignin Shield’

By  •  6 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
7 years ago

Unraveling Enzymes

By  •  7 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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