Molecular Dynamics

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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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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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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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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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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A Cornell-led research team is using Titan to study cells’ sodium-powered neurotransmitter transporters in atomistic detail
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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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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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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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