Bias-Exchange Metadynamics Simulations: An Efficient Strategy for the Analysis of Conduction and Selectivity in Ion Channels.

@article{Domene2015BiasExchangeMS,
  title={Bias-Exchange Metadynamics Simulations: An Efficient Strategy for the Analysis of Conduction and Selectivity in Ion Channels.},
  author={Carmen Domene and Paolo Barbini and Simone Furini},
  journal={Journal of chemical theory and computation},
  year={2015},
  volume={11 4},
  pages={1896-906}
}
Conduction through ion channels possesses two interesting features: (i) different ionic species are selected with high-selectivity and (ii) ions travel across the channel with rates approaching free-diffusion. Molecular dynamics simulations have the potential to reveal how these processes take place at the atomic level. However, analysis of conduction and selectivity at atomistic detail is still hampered by the short time scales accessible by computer simulations. Several algorithms have been… CONTINUE READING
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