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Molecular Dynamics

Machine Learning for Better Drug Design
7 months ago

Machine Learning for Better Drug Design

By  •  7 months ago  •  Featured, Science

When Harel Weinstein and his team at the Joan & Sanford I. Weill Medical College (Weill Cornell Medicine) of Cornell University set out to learn the molecular mechanisms of drugs, …
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Titan Supercomputer and Spallation Neutron Source Unite to Probe the Inner Workings of c-Src kinase
12 months ago

Titan Supercomputer and Spallation Neutron Source Unite to Probe the Inner Workings of c-Src kinase

By  •  12 months ago  •  Featured, Science

Proteins are the workhorses of our body’s cells, performing vital functions we can’t live without—everything from helping form antibodies to transporting nutrients to providing structure for the cells themselves. The …
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Summit Charts a Course to Uncover the Origins of Genetic Diseases
1 year ago

Summit Charts a Course to Uncover the Origins of Genetic Diseases

By  •  1 year ago  •  Featured, Science

A visualization of a new structure of the human PIC. The spheres correspond to the positions of patient-derived mutations color-coded by disease phenotype. Video credit: Ivaylo Ivanov, …
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Breaching the Biomass Problem
2 years ago

Breaching the Biomass Problem

By  •  2 years ago  •  Featured, Science

In a farewell nod to Titan, scheduled to be decommissioned in August 2019, we present a short series of features highlighting some of Titan’s impactful contributions to scientific research.

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A Problem with Polymer Theory
2 years ago

A Problem with Polymer Theory

By  •  2 years 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 …
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A Shortcut to Modeling Sickle Cell Disease
3 years ago

A Shortcut to Modeling Sickle Cell Disease

By  •  3 years 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 …
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OLCF 25: Breaking Down Biomass
3 years ago

OLCF 25: Breaking Down Biomass

By  •  3 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
3 years ago

OLCF 25: Improving Everyday Products

By  •  3 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
3 years ago

OLCF Postdoc Fuses the Gap Between Experiment and Computation

By  •  3 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’
3 years ago

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

By  •  3 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
3 years ago

Multitasking Framework Accelerates Scientific Discovery

By  •  3 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
4 years ago

Opening Neurotransmission’s Gatekeepers

By  •  4 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
5 years ago

Titan Probes Depths of Biofuel’s Biggest Barrier

By  •  5 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’
5 years ago

Biofuel Researchers Employ Titan to Probe ‘Lignin Shield’

By  •  5 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
6 years ago

Unraveling Enzymes

By  •  6 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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