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Article

Computational electrophysiology: the molecular dynamics of ion channel permeation and selectivity in atomistic detail.

Biophysical journal - 17 Aug 2011

Kutzner Carsten, Grubmüller Helmut, de Groot Bert L, Zachariae Ulrich

Abstract excerpt

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...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 21843471
DOI: 10.1016/j.bpj.2011.06.010
PMCID: PMC3175076

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