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  Gating charge calculations by computational electrophysiology simulations.

Machtens, J. P., Briones, R., Alleva, C., de Groot, B. L., & Fahlke, C. (2017). Gating charge calculations by computational electrophysiology simulations. Biophysical Journal, 112(7), 1396-1405. doi:10.1016/j.bpj.2017.02.016.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-3396-F Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-339D-1
Genre: Journal Article

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 Creators:
Machtens, J. P., Author
Briones, R.1, Author              
Alleva, C., Author
de Groot, B. L.1, Author              
Fahlke, C., Author
Affiliations:
1Research Group of Computational Biomolecular Dynamics, MPI for biophysical chemistry, Max Planck Society, ou_578573              

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 Abstract: Electrical cell signaling requires adjustment of ion channel, receptor, or transporter function in response to changes in membrane potential. For the majority of such membrane proteins, the molecular details of voltage sensing remain insufficiently understood. Here, we present a molecular dynamics simulation-based method to determine the underlying charge movement across the membrane-the gating charge-by measuring electrical capacitor properties of membrane-embedded proteins. We illustrate the approach by calculating the charge transfer upon membrane insertion of the HIV gp41 fusion peptide, and validate the method on two prototypical voltage-dependent proteins, the Kv1.2 K+ channel and the voltage sensor of the Ciona intestinalis voltage-sensitive phosphatase, against experimental data. We then use the gating charge analysis to study how the T1 domain modifies voltage sensing in Kv1.2 channels and to investigate the voltage dependence of the initial binding of two Na+ ions in Na+-coupled glutamate transporters. Our simulation approach quantifies various mechanisms of voltage sensing, enables direct comparison with experiments, and supports mechanistic interpretation of voltage sensitivity by fractional amino acid contributions.

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Language(s): eng - English
 Dates: 2017-04-112017-04-11
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.bpj.2017.02.016
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Title: Biophysical Journal
Source Genre: Journal
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Pages: - Volume / Issue: 112 (7) Sequence Number: - Start / End Page: 1396 - 1405 Identifier: -