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000829347 1001_ $$0P:(DE-Juel1)156429$$aMachtens, Jan-Philipp$$b0$$eCorresponding author$$ufzj
000829347 245__ $$aGating Charge Calculations by Computational Electrophysiology Simulations
000829347 260__ $$aCambridge, Mass.$$bCell Press$$c2017
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000829347 520__ $$aElectrical 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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000829347 536__ $$0G:(DE-Juel1)jics41_20161101$$aMechanisms of Ca2+-activated Cl- channels and lipid scramblases of the TMEM16 family (jics41_20161101)$$cjics41_20161101$$fMechanisms of Ca2+-activated Cl- channels and lipid scramblases of the TMEM16 family$$x1
000829347 536__ $$0G:(DE-Juel1)jics40_20130501$$aMOLECULAR MODELLING OF BIFUNCTIONAL MEMBRANE TRANSPORT PROTEINS (jics40_20130501)$$cjics40_20130501$$fMOLECULAR MODELLING OF BIFUNCTIONAL MEMBRANE TRANSPORT PROTEINS$$x2
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000829347 7001_ $$0P:(DE-HGF)0$$aBriones, Rodolfo$$b1
000829347 7001_ $$0P:(DE-Juel1)165847$$aAlleva, Claudia$$b2$$ufzj
000829347 7001_ $$0P:(DE-HGF)0$$ade Groot, Bert L.$$b3
000829347 7001_ $$0P:(DE-Juel1)136837$$aFahlke, Christoph$$b4$$ufzj
000829347 773__ $$0PERI:(DE-600)1477214-0$$a10.1016/j.bpj.2017.02.016$$gVol. 112, no. 7, p. 1396 - 1405$$n7$$p1396 - 1405$$tBiophysical journal$$v112$$x0006-3495$$y2017
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