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Computational Electrophysiology: The molecular dynamics of ion channel Permeation and selectivity in atomistic detail.

MPS-Authors
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Kutzner,  C.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

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Grubmüller,  H.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

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de Groot,  B. L.
Research Group of Computational Biomolecular Dynamics, MPI for biophysical chemistry, Max Planck Society;

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Zachariae,  U.
Research Group of Computational Biomolecular Dynamics, MPI for biophysical chemistry, Max Planck Society;

Fulltext (public)

1838239.pdf
(Publisher version), 2MB

Supplementary Material (public)

Kutzner_2011_BPJ_101_755-756_n_n.pdf
(Supplementary material), 44KB

Citation

Kutzner, C., Grubmüller, H., de Groot, B. L., & Zachariae, U. (2011). Computational Electrophysiology: The molecular dynamics of ion channel Permeation and selectivity in atomistic detail. Biophysical Journal, 101(4), 809-817.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-608D-9
Abstract
Presently, most simulations of ion channel function rely upon nonatomistic Brownian dynamics calculations, indirect interpretation of energy maps, or application of external electric fields. We present a computational method to directly simulate ion flux through membrane channels based on biologically realistic electrochemical gradients. In close analogy to single-channel electrophysiology, physiologically and experimentally relevant timescales are achieved. We apply our method to the bacterial channel PorB from pathogenic Neisseria meningitidis, which, during Neisserial infection, inserts into the mitochondrial membrane of target cells and elicits apoptosis by dissipating the membrane potential. We show that our method accurately predicts ion conductance and selectivity and elucidates ion conduction mechanisms in great detail. Handles for overcoming channel-related antibiotic resistance are identified.