Molecular Dynamics

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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