@article {2018|2092,
	title = {Oriented chiral water wires in artificial transmembrane channels.},
	journal = {Sci Adv},
	volume = {4},
	year = {2018},
	month = {2018 03},
	pages = {eaao5603},
	abstract = {<p>Aquaporins (AQPs) feature highly selective water transport through cell membranes, where the dipolar orientation of structured water wires spanning the AQP pore is of considerable importance for the selective translocation of water over ions. We recently discovered that water permeability through artificial water channels formed by stacked imidazole I-quartet superstructures increases when the channel water molecules are highly organized. Correlating water structure with molecular transport is essential for understanding the underlying mechanisms of (fast) water translocation and channel selectivity. Chirality adds another factor enabling unique dipolar oriented water structures. We show that water molecules exhibit a dipolar oriented wire structure within chiral I-quartet water channels both in the solid state and embedded in supported lipid bilayer membranes (SLBs). X-ray single-crystal structures show that crystallographic water wires exhibit dipolar orientation, which is unique for chiral I-quartets. The integration of I-quartets into SLBs was monitored with a quartz crystal microbalance with dissipation, quantizing the amount of channel water molecules. Nonlinear sum-frequency generation vibrational spectroscopy demonstrates the first experimental observation of dipolar oriented water structures within artificial water channels inserted in bilayer membranes. Confirmation of the ordered confined water is obtained via molecular simulations, which provide quantitative measures of hydrogen bond strength, connectivity, and the stability of their dipolar alignment in a membrane environment. Together, uncovering the interplay between the dipolar aligned water structure and water transport through the self-assembled I-quartets is critical to understanding the behavior of natural membrane channels and will accelerate the systematic discovery for developing artificial water channels for water desalting.</p>
},
	issn = {2375-2548},
	doi = {10.1126/sciadv.aao5603},
	author = {Kocsis, Istvan and Sorci, Mirco and Vanselous, Heather and Murail, Samuel and Sanders, Stephanie E and Licsandru, Erol and Legrand, Yves-Marie and van der Lee, Arie and Marc Baaden and Petersen, Poul B and Belfort, Georges and Barboiu, Mihail}
}
@article {2014|1798,
	title = {The OPEP protein model: from single molecules, amyloid formation, crowding and hydrodynamics to DNA/RNA systems},
	journal = {Chem. Soc. Rev.},
	volume = {43},
	number = {13},
	year = {2014},
	pages = {4871{\textendash}4893},
	doi = {10.1039/c4cs00048j},
	author = {F. Sterpone and S. Melchionna and Pierre Tuffery and S. Pasquali and N. Mousseau and T. Cragnolini and Y Chebaro and J.-F. St-Pierre and M. Kalimeri and A. Barducci and Y. Laurin and A. Tek and Marc Baaden and Phuong Hoang Nguyen and Philippe Derreumaux}
}
@article {2010|1529,
	title = {{O}ne-microsecond molecular dynamics simulation of channel gating in a nicotinic receptor homologue},
	journal = {Proc. Natl. Acad. Sci. U.s.a.},
	volume = {107},
	year = {2010},
	month = {apr},
	pages = {6275{\textendash}6280},
	author = {Nury, H. and Poitevin, F. and Van Renterghem, C. and Changeux, J. P. and Corringer, P. J. and Delarue, M. and Marc Baaden}
}
@article {2008|1409,
	title = {Outer membrane proteins: comparing X-ray and NMR structures by MD simulations in lipid bilayers},
	journal = {European Biophysics Journal with Biophysics Letters},
	volume = {37},
	number = {2},
	year = {2008},
	month = {feb},
	pages = {131{\textendash}141},
	author = {Cox, Katherine and Bond, Peter J. and Grottesi, Alessandro and Marc Baaden and Sansom, Mark S. P.}
}
@article {2004,
	title = {OmpT: Molecular dynamics simulations of an outer membrane enzyme},
	journal = {Biophys. J.},
	volume = {87},
	number = {5},
	year = {2004},
	month = {nov},
	pages = {2942{\textendash}2953},
	author = {Marc Baaden and Sansom, MSP}
}
