Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations

  title={Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations},
  author={William Sinko and C{\'e}sar Augusto Fernandes de Oliveira and Levi C. T. Pierce and J. Andrew Mccammon},
  journal={Journal of Chemical Theory and Computation},
  pages={17 - 23}
Molecular dynamics (MD) is one of the most common tools in computational chemistry. Recently, our group has employed accelerated molecular dynamics (aMD) to improve the conformational sampling over conventional molecular dynamics techniques. In the original aMD implementation, sampling is greatly improved by raising energy wells below a predefined energy level. Recently, our group presented an alternative aMD implementation where simulations are accelerated by lowering energy barriers of the… 
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  • Qinghua Liao
  • Chemistry
    Progress in molecular biology and translational science
  • 2020
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