Simulating a chemically fueled molecular motor with nonequilibrium molecular dynamics

  title={Simulating a chemically fueled molecular motor with nonequilibrium molecular dynamics},
  author={Alex Albaugh and Todd R. Gingrich},
  journal={Nature Communications},
Most computer simulations of molecular dynamics take place under equilibrium conditions—in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are introduced to those simulations to probe one type of nonequilibrium response to external forces. Catalysts and molecular motors, however, function based on the nonequilibrium dynamics induced by a chemical reaction’s thermodynamic driving force. In this… 
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Nature 534

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  • 2016