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dc.contributor.authorCalero, Carlesen_US
dc.contributor.authorStanley, Harry Eugeneen_US
dc.contributor.authorFranzese, Giancarloen_US
dc.date.accessioned2020-04-01T18:52:05Z
dc.date.available2020-04-01T18:52:05Z
dc.date.issued2016-05-01
dc.identifierhttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000378628500014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=6e74115fe3da270499c3d65c9b17d654
dc.identifier.citationCarles Calero, H Eugene Stanley, Giancarlo Franzese. 2016. "Structural Interpretation of the Large Slowdown of Water Dynamics at Stacked Phospholipid Membranes for Decreasing Hydration Level: All-Atom Molecular Dynamics." MATERIALS, Volume 9, Issue 5, 14 pp. https://doi.org/10.3390/ma9050319
dc.identifier.issn1996-1944
dc.identifier.urihttps://hdl.handle.net/2144/39927
dc.description.abstractHydration water determines the stability and function of phospholipid membranes as well as the interaction of membranes with other molecules. Experiments and simulations have shown that water dynamics slows down dramatically as the hydration decreases, suggesting that the interfacial water that dominates the average dynamics at low hydration is slower than water away from the membrane. Here, based on all-atom molecular dynamics simulations, we provide an interpretation of the slowdown of interfacial water in terms of the structure and dynamics of water–water and water–lipid hydrogen bonds (HBs). We calculate the rotational and translational slowdown of the dynamics of water confined in stacked phospholipid membranes at different levels of hydration, from completely hydrated to poorly hydrated membranes. For all hydrations, we analyze the distribution of HBs and find that water–lipids HBs last longer than water–water HBs and that at low hydration most of the water is in the interior of the membrane. We also show that water–water HBs become more persistent as the hydration is lowered. We attribute this effect (i) to HBs between water molecules that form, in turn, persistent HBs with lipids; (ii) to the hindering of the H-bonding switching between water molecules due to the lower water density at the interface; and (iii) to the higher probability of water–lipid HBs as the hydration decreases. Our interpretation of the large dynamic slowdown in water under dehydration is potentially relevant in understanding membrane biophysics at different hydration levels.en_US
dc.description.sponsorshipWe thank Marco Bernabei, Valentino Bianco, Sergey Buldyrev, Jordi Marti and Oriol Vilanova for useful discussions. C.C. and G.F. acknowledge the support of Spanish MINECO grants FIS2012-31025 and FIS2015-66879-C2-2-P. C.C. acknowledges the support from the Catalan Governament Beatriu de Pinos program (BP-DGR 2011). The authors thankfully acknowledge the computer resources, technical expertise and assistance provided by the Red Espanola de Supercomputacion. The Boston University work was supported by DOE Contract DE-AC07-05Id14517, and by NSF Grants CMMI 1125290, PHY 15 05000, and CHE-1213217. (FIS2012-31025 - Spanish MINECO; FIS2015-66879-C2-2-P - Spanish MINECO; BP-DGR 2011 - Catalan Governament Beatriu de Pinos program; DE-AC07-05Id14517 - DOE; CMMI 1125290 - NSF; PHY 15 05000 - NSF; CHE-1213217 - NSF)en_US
dc.format.extent14 pagesen_US
dc.languageEnglish
dc.language.isoen_US
dc.publisherMDPI AGen_US
dc.relation.ispartofMATERIALS
dc.rightsThis is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.en_US
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectScience & technologyen_US
dc.subjectMaterials science, multidisciplinaryen_US
dc.subjectWateren_US
dc.subjectMolecular dynamicsen_US
dc.subjectConfinementen_US
dc.subjectPhospholipid membraneen_US
dc.subjectDiffusionen_US
dc.subjectBiological membranesen_US
dc.subjectBilayer surfaceen_US
dc.subjectLipid bilayersen_US
dc.subjectLiquid wateren_US
dc.subjectForce-fielden_US
dc.subjectModelen_US
dc.subjectSimulationen_US
dc.subjectScatteringen_US
dc.subjectInterfaceen_US
dc.subjectChemical sciencesen_US
dc.subjectEngineeringen_US
dc.titleStructural interpretation of the large Slowdown of water dynamics at stacked phospholipid membranes for decreasing hydration level: all-atom molecular dynamicsen_US
dc.typeArticleen_US
dc.description.versionPublished versionen_US
dc.identifier.doi10.3390/ma9050319
pubs.elements-sourceweb-of-scienceen_US
pubs.notesEmbargo: Not knownen_US
pubs.organisational-groupBoston Universityen_US
pubs.organisational-groupBoston University, College of Arts & Sciencesen_US
pubs.organisational-groupBoston University, College of Arts & Sciences, Department of Physicsen_US
pubs.publication-statusPublisheden_US
dc.identifier.mycv96620


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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Except where otherwise noted, this item's license is described as This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.