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Molecular Dynamics

Science

A Problem with Polymer Theory

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 to verify experiments that challenge a 40-year-old theory in soft-matter physics. The findings, published in ACS Macro Letters, add to…
Jonathan Hines
April 16, 2018
Science

A Shortcut to Modeling Sickle Cell Disease

https://vimeo.com/251490525 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 stick to the walls of blood vessels. The disorder can cause blockages, debilitating pain, and even damage to the body’s…
Jonathan Hines
January 16, 2018
OLCF History

OLCF 25: Improving Everyday Products

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 enabled by OLCF resources. The full report is available here. Consumer-products giant Procter & Gamble (P&G), a Fortune 500 firm founded…
OLCF Staff Writer
December 6, 2017
OLCF History

OLCF 25: Breaking Down Biomass

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 enabled by OLCF resources. The full report is available here. Since 2007, a team led by ORNL’s Jeremy Smith has…
OLCF Staff Writer
December 6, 2017
People

OLCF Postdoc Fuses the Gap Between Experiment and Computation

Ada Sedova, a postdoctoral research associate at the Oak Ridge Leadership Computing Facility (OLCF), develops computational calculations for supercomputing codes. In front of the OLCF’s Titan supercomputer, Sedova displays a spectrum from her experimental work, measuring the vibrational frequency of nucleobases (bases of DNA and RNA) at the Spallation Neutron…
Katie Elyce Jones
October 31, 2017
Technology

Multitasking Framework Accelerates Scientific Discovery

A visualization of the active site of the enzyme dihydrofolate reductase. OLCF staff worked with ORNL computational scientist Pratul Agarwal to integrate functional partitioning into his AMBER code, which he uses to sample rare conformations of proteins and enzymes. With FP, Agarwal can configure AMBER to analyze conformations on available…
Jonathan Hines
March 28, 2017
Science

Unraveling Enzymes

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.
Scott Jones
October 14, 2014