A multiscale model linking ion-channel molecular dynamics and electrostatics to the cardiac action potential.

@article{Silva2009AMM,
  title={A multiscale model linking ion-channel molecular dynamics and electrostatics to the cardiac action potential.},
  author={Jonathan R Silva and Hua Pan and Dick Wu and Ali Nekouzadeh and Keith F. Decker and Jianmin Cui and Nathan A. Baker and David Sept and Yoram Rudy},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={2009},
  volume={106 27},
  pages={11102-6}
}
Ion-channel function is determined by its gating movement. Yet, molecular dynamics and electrophysiological simulations were never combined to link molecular structure to function. We performed multiscale molecular dynamics and continuum electrostatics calculations to simulate a cardiac K(+) channel (I(Ks)) gating and its alteration by mutations that cause arrhythmias and sudden death. An all-atom model of the I(Ks) alpha-subunit KCNQ1, based on the recent Kv1.2 structure, is used to calculate… CONTINUE READING
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