• October 2010
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Powerful Supercomputer Peers into the Origin of Life

Oak Ridge National Laboratory (10/04/10) Morgan McCorkle

Oak Ridge National Laboratory (ORNL) scientists are using supercomputer simulations to reveal how nucleic acids could have played a role in the origins of life. The research team, led by ORNL’s Jeremy Smith, used molecular dynamics simulations to investigate an organic chemical reaction that could have had an impact on the evolution of ribonucleic acids into early forms of life. “Computer simulations can provide insight into biological systems that you can’t get any other way,” Smith says. The research team found a theoretical explanation for why the Diels-Alder ribozyme requires magnesium to function. Computational simulations of the ribozyme’s internal movements permitted the scientists to capture and comprehend the reaction’s finer details. Smith says their calculations revealed that the ribozyme’s internal dynamics included an active site that opens and closes to control the reaction. The concentration of magnesium ions directly affects the ribozyme’s motions. “We found that magnesium ions bind to a special location on the ribozyme to keep the mouth open,” Smith says.

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