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Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study
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10.1063/1.3529428
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Affiliations:
1 SEC Strategic Research Cluster and Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland
a) Author to whom correspondence should be addressed. Electronic mail: niall.english@ucd.ie. Tel.: +353 1 716 1646. Fax. +353 1 716 1177.
J. Chem. Phys. 134, 055110 (2011)
/content/aip/journal/jcp/134/5/10.1063/1.3529428
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/5/10.1063/1.3529428

## Figures

FIG. 1.

(a) Cartoon representation of h-AQP4 loaded with water (in its dipolar orientation) and the direction of the electric fields. Residues H201, R216, G93, and I193 are represented in blue licorice form, and show the upper and lower limits of the channel constriction region. N213 and N97 from the conserved NPA region are depicted in cyan licorice representation. (b) Cross section of the periodic cell simulated. (c) Top view of the simulated system.

FIG. 2.

(left) Average pore radius profile along the axis for the four pores calculated with the program HOLE (Ref. 56) for zero-field simulation. (right) MD snapshot matching the pore radius profile.

FIG. 3.

(a) Cumulative complete permeation events for the whole tetramer, along z + (N +), z − (N −) and their sum (Nt) for zero-field MD. (b) Averaged water molecule orientation inside the channel C.R. for zero-field MD. The error bars are obtained from the variance among the four monomers. (c) and (d) Trajectories of the collective coordinate n(t), Eqs. (6)–(8), and the MSDs of n(t), Eq. (9), respectively. The black monomer represents A, the red monomer B, the green monomer C, and the blue monomer D, while lines in (d) are linear regression lines superimposed on each MSD curve.

FIG. 4.

Time evolution of the dihedral angle ∠CC αC βC γ of H201 for each monomer, for all simulations. Zero denotes equilibrium (zero-field) MD. EFZ are all simulations applied in the z-direction, i.e., along the pore axis, while EFY are all simulations applied in the y-direction, i.e., perpendicular to the pore axis. The left-column numbers are all the ac fields’ frequencies studied (in GHz). The letters denote the correspondingly labeled monomers.

FIG. 5.

Single-channel cumulative complete permeation events for all simulations, along z + (N + ), z − (N − ), and their sum (Nt). Zero denotes equilibrium (zero-field) MD. EFZ are all simulations applied in the z-direction, i.e., along the pore axis, while EFY are all simulations applied in the y-direction, i.e., perpendicular to the pore axis. The left-column numbers are all the ac fields’ frequencies studied (in GHz). The letters denote the correspondingly labeled monomer.

FIG. 6.

Single channel averaged water molecule orientation inside the channel C.R. Zero denotes equilibrium (zero-field) MD. EFZ are all simulations applied in the z-direction, i.e., along the pore axis, while EFY are all simulations applied in the y-direction, i.e., perpendicular to the pore axis. The left-column numbers are all the e/m fields’ frequencies studied (in GHz). The letters denote the correspondingly labeled monomers.

## Tables

Table I.

Single channel osmotic and diffusive permeabilities (p f , p d in 10−14 cm3 s−1) for zero-field MD and in dc and ac electric fields applied along the z-direction, i.e., along the pore axis.

Table II.

Single channel osmotic and diffusive permeabilities (p f , p d in 10−14 cm3 s−1) for zero-field MD and in dc and ac electric fields applied along the y-direction, i.e., perpendicular to the pore axis.

/content/aip/journal/jcp/134/5/10.1063/1.3529428
2011-02-07
2014-04-19

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