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Int. J. Mol. Sci. 2016, 17(7), 1133; doi:10.3390/ijms17071133

Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study

1
Department of Information Engineering, Electronics and Telecommunications, La Sapienza University, 00184 Rome, Italy
2
School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, D4 Dublin, Ireland
3
Computational Biology Laboratory, Life Sciences Foundation, 7750000 Santiago, Chile
4
Centro Interdisciplinario de neurociencia de Valparaiso, Universidad de Valparaiso, 05101 Valparaiso, Chile
Current address: Deloitte Business Analytics, 00196 Rome, Italy
*
Authors to whom correspondence should be addressed.
Academic Editor: Kenichi Ishibashi
Received: 31 May 2016 / Revised: 1 July 2016 / Accepted: 4 July 2016 / Published: 14 July 2016
(This article belongs to the Special Issue Aquaporin)
View Full-Text   |   Download PDF [3168 KB, uploaded 14 July 2016]   |  

Abstract

Human aquaporin 4 has been studied using molecular dynamics (MD) simulations in the absence and presence of pulses of external static electric fields. The pulses were 10 ns in duration and 0.012–0.065 V/Å in intensity acting along both directions perpendicular to the pores. Water permeability and the dipolar response of all residues of interest (including the selectivity filter) within the pores have been studied. Results showed decreased levels of water osmotic permeability within aquaporin channels during orthogonally-oriented field impulses, although care must be taken with regard to statistical certainty. This can be explained observing enhanced “dipolar flipping” of certain key residues, especially serine 211, histidine 201, arginine 216, histidine 95 and cysteine 178. These residues are placed at the extracellular end of the pore (serine 211, histidine 201, and arginine 216) and at the cytoplasm end (histidine 95 and cysteine 178), with the key role in gating mechanism, hence influencing water permeability. View Full-Text
Keywords: water; permeability; molecular dynamics; electric field; aquaporin water; permeability; molecular dynamics; electric field; aquaporin
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MDPI and ACS Style

Marracino, P.; Liberti, M.; Trapani, E.; Burnham, C.J.; Avena, M.; Garate, J.-A.; Apollonio, F.; English, N.J. Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study. Int. J. Mol. Sci. 2016, 17, 1133.

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