Molecular Dynamics

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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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