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Originally published as Biophys J. BioFAST on May 12, 2006.
doi:10.1529/biophysj.106.081406
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Biophysical Journal 91:842-848 (2006)
© 2006 The Biophysical Society

Does CO2 Permeate through Aquaporin-1?

Jochen S. Hub and Bert L. de Groot

Computational Biomolecular Dynamics Group, Max-Planck-Institute for Biophysical Chemistry, Göttingen, Germany

Correspondence: Address reprint requests to Bert L. de Groot, Tel.: 49-551-201-2308; Fax: 49-551-201-2302; E-mail: bgroot{at}gwdg.de.

Aquaporins facilitate water permeation across biological membranes. Additionally, glycerol and other small neutral solutes are permeated by related aquaglyceroporins. The role of aquaporins in gas permeation has been a long-standing and controversially discussed issue. We present an extensive set of atomistic molecular dynamics simulations that address the question of CO2 permeation through human aquaporin-1. Free energy profiles derived from the simulations display a barrier of ~23 kJ/mol in the aromatic/arginine constriction region of the water pore, whereas a barrier of ~4 kJ/mol was observed for a palmitoyloleoylphosphatidylethanolamine lipid bilayer membrane. The results indicate that significant aquaporin-1-mediated CO2 permeation is to be expected only in membranes with a low intrinsic CO2 permeability.




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