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Molecular Dynamics

Decoding the Role of CSB Protein in DNA Repair
4 months ago

Decoding the Role of CSB Protein in DNA Repair

By  •  4 months ago  •  Featured, Science

Using the Summit supercomputer at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL), a Georgia State University (GSU) research team has revealed the structural mechanism of the …
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Supercomputing for Swift Protein Modeling
4 months ago

Supercomputing for Swift Protein Modeling

By  •  4 months ago  •  Featured, Science

Uncovering the molecular structures of proteins can help scientists elucidate biological functions of proteins and search for drug candidates for diseases. To better understand proteins, scientists can use imaging techniques …
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“Unfreezing” Molecular Proteins to Discover Their Functions in Action
6 months ago

“Unfreezing” Molecular Proteins to Discover Their Functions in Action

By  •  6 months ago  •  Featured, Science

A team of researchers from Weill Cornell Medical School’s Department of Physiology and Biophysics has developed a new computational technique to conduct molecular dynamics simulations of proteins at the specific …
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We Know #COVIDisAirborne—Now We Have the First Ever Model of an Aerosolized Viral Particle
6 months ago

We Know #COVIDisAirborne—Now We Have the First Ever Model of an Aerosolized Viral Particle

By  •  6 months ago  •  Featured, Science

A team led by Rommie Amaro of the University of California, San Diego (UC San Diego), has used the Summit supercomputer at the US Department of Energy’s (DOE’s) Oak Ridge …
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Shape-Based Model Sheds Light on Simplified Protein Binding
9 months ago

Shape-Based Model Sheds Light on Simplified Protein Binding

By  •  9 months ago  •  Featured, Science

Can something as simple as shape fully determine whether or not proteins will bind together? Scientists are commissioning supercomputers to find out.

A team led by Sharon Glotzer, distinguished professor …
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Simulations Reveal Nature’s Design for Error Correction During DNA Replication
1 year ago

Simulations Reveal Nature’s Design for Error Correction During DNA Replication

By  •  1 year ago  •  Featured, Science

DNA replication is one of the most important processes in biology, responsible for ensuring that a cell’s genetic material is copied over to new cells efficiently during cell division. But …
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Gordon Bell Special Prize Finalist Team Reveals AI Workflow for Molecular Systems in the Era of COVID-19
2 years ago

Gordon Bell Special Prize Finalist Team Reveals AI Workflow for Molecular Systems in the Era of COVID-19

By  •  2 years ago  •  Science

Since a team at the University of Texas at Austin and the National Institutes of Health first mapped the SARS-CoV-2 spike protein—the main infection machinery of the virus that causes …
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Two Finalists Nominated for Gordon Bell Special Prize for COVID-19 Work on Summit
2 years ago

Two Finalists Nominated for Gordon Bell Special Prize for COVID-19 Work on Summit

By  •  2 years ago  •  Science

Every year at the International Conference for High Performance Computing, Networking, Storage and Analysis (SC), one deserving team is awarded the Association for Computing Machinery (ACM) Gordon Bell Prize to …
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Four Teams Using ORNL’s Summit Supercomputer Named Finalists in 2020 Gordon Bell Prize
2 years ago

Four Teams Using ORNL’s Summit Supercomputer Named Finalists in 2020 Gordon Bell Prize

By  •  2 years ago  •  Featured, Science

Since 1987, the Association for Computing Machinery has awarded the annual Gordon Bell Prize to recognize outstanding achievements in high-performance computing (HPC). Presented each year at the International Conference for …
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Summit Uncovers Details of Molecular Ferris Wheels Inside Cell Structures
2 years ago

Summit Uncovers Details of Molecular Ferris Wheels Inside Cell Structures

By  •  2 years ago  •  Featured, Science

Using the Summit supercomputer at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL), a team at the Arizona State University Biodesign Institute has confirmed details of a …
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Machine Learning for Better Drug Design
2 years ago

Machine Learning for Better Drug Design

By  •  2 years 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
3 years ago

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

By  •  3 years ago  •  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
3 years ago

Summit Charts a Course to Uncover the Origins of Genetic Diseases

By  •  3 years ago  •  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
3 years ago

Breaching the Biomass Problem

By  •  3 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
4 years ago

A Problem with Polymer Theory

By  •  4 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
4 years ago

A Shortcut to Modeling Sickle Cell Disease

By  •  4 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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