Understanding water transport mechanisms at the nanoscale level remains a challenge for theoretical chemical physics. Major advances in chemical synthesis have allowed us to discover new artificial water channels, rivaling with or even surpassing water conductance and selectivity of natural protein channels. In order to interpret experimental features and understand microscopic determinants for performance improvements, numerical approaches based on all-atom molecular dynamics simulations and enhanced sampling methods have been proposed. In this study, we quantify the influence of microscopic observables, such as channel radius and hydrogen bond connectivity, and of meso-scale features, such as the size of self-assembly blocks, on the permeation rate of a self-assembled nanocrystal-like artificial water channel. Although the absolute permeation rate extrapolated from these simulations is overestimated by one order of magnitude compared to the experimental measurement, the detailed analysis of several observed conductive patterns in large assemblies opens new pathways to scalable membranes with enhanced water conductance for the future design.
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14 May 2021
Research Article|
May 10 2021
Molecular dynamics simulations reveal statistics and microscopic mechanisms of water permeation in membrane-embedded artificial water channel nanoconstructs Available to Purchase
Special Collection:
Fluids in Nanopores
Arthur Hardiagon
;
Arthur Hardiagon
1
CNRS, Université de Paris, UPR 9080, Laboratoire de Biochimie Théorique
, 13 rue Pierre et Marie Curie, F-75005 Paris, France
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Samuel Murail;
Samuel Murail
2
Université de Paris, CNRS UMR 8251, INSERM ERL U1133
, Paris, France
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Li-Bo Huang
;
Li-Bo Huang
3
Institut Européen des Membranes, Adaptive Supramolecular Nanosystems Group, University of Montpellier, ENSCM, CNRS
, Place Eugène Bataillon, CC 047, F-34095 Montpellier, France
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Arie van der Lee;
Arie van der Lee
3
Institut Européen des Membranes, Adaptive Supramolecular Nanosystems Group, University of Montpellier, ENSCM, CNRS
, Place Eugène Bataillon, CC 047, F-34095 Montpellier, France
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Fabio Sterpone;
Fabio Sterpone
a)
1
CNRS, Université de Paris, UPR 9080, Laboratoire de Biochimie Théorique
, 13 rue Pierre et Marie Curie, F-75005 Paris, France
4
Institut de Biologie Physico-Chimique-Fondation Edmond de Rotschild, PSL Research University
, Paris, France
a)Authors to whom correspondence should be addressed: [email protected], [email protected], and [email protected]
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Mihail Barboiu
;
Mihail Barboiu
a)
3
Institut Européen des Membranes, Adaptive Supramolecular Nanosystems Group, University of Montpellier, ENSCM, CNRS
, Place Eugène Bataillon, CC 047, F-34095 Montpellier, France
a)Authors to whom correspondence should be addressed: [email protected], [email protected], and [email protected]
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Marc Baaden
Marc Baaden
a)
1
CNRS, Université de Paris, UPR 9080, Laboratoire de Biochimie Théorique
, 13 rue Pierre et Marie Curie, F-75005 Paris, France
4
Institut de Biologie Physico-Chimique-Fondation Edmond de Rotschild, PSL Research University
, Paris, France
a)Authors to whom correspondence should be addressed: [email protected], [email protected], and [email protected]
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Arthur Hardiagon
1
Samuel Murail
2
Li-Bo Huang
3
Arie van der Lee
3
Fabio Sterpone
1,4,a)
Mihail Barboiu
3,a)
Marc Baaden
1,4,a)
1
CNRS, Université de Paris, UPR 9080, Laboratoire de Biochimie Théorique
, 13 rue Pierre et Marie Curie, F-75005 Paris, France
2
Université de Paris, CNRS UMR 8251, INSERM ERL U1133
, Paris, France
3
Institut Européen des Membranes, Adaptive Supramolecular Nanosystems Group, University of Montpellier, ENSCM, CNRS
, Place Eugène Bataillon, CC 047, F-34095 Montpellier, France
4
Institut de Biologie Physico-Chimique-Fondation Edmond de Rotschild, PSL Research University
, Paris, France
a)Authors to whom correspondence should be addressed: [email protected], [email protected], and [email protected]
Note: This paper is part of the JCP Special Topic on Fluids in Nanopores.
J. Chem. Phys. 154, 184102 (2021)
Article history
Received:
January 15 2021
Accepted:
April 23 2021
Citation
Arthur Hardiagon, Samuel Murail, Li-Bo Huang, Arie van der Lee, Fabio Sterpone, Mihail Barboiu, Marc Baaden; Molecular dynamics simulations reveal statistics and microscopic mechanisms of water permeation in membrane-embedded artificial water channel nanoconstructs. J. Chem. Phys. 14 May 2021; 154 (18): 184102. https://doi.org/10.1063/5.0044360
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