Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution

Exploring the free energy landscapes of metal cations on phospholipid membrane surfaces is important for the understanding of chemical and biological processes in cellular environments. Using metadynamics simulations we have performed systematic free energy calculations of sodium cations bound to DM...

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Autores: Yang, Jing, Bonomi, Massimiliano, Calero Borrallo, Carles, Martí Rabassa, Jordi|||0000-0002-3721-9634
Tipo de recurso: artículo
Fecha de publicación:2016
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/86798
Acceso en línea:https://hdl.handle.net/2117/86798
https://dx.doi.org/10.1039/c5cp05527j
Access Level:acceso abierto
Palabra clave:Bilayer lipid membranes
Cholesterol
Salt
Free energy
lipid bilayer membrane
DMPC
cholesterol
sodium-chloride
Membranes (Biologia)
Colesterol
Sal
Àrees temàtiques de la UPC::Física
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spelling Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilutionYang, JingBonomi, MassimilianoCalero Borrallo, CarlesMartí Rabassa, Jordi|||0000-0002-3721-9634Bilayer lipid membranesCholesterolSaltFree energylipid bilayer membraneDMPCcholesterolsodium-chlorideMembranes (Biologia)ColesterolSalÀrees temàtiques de la UPC::FísicaExploring the free energy landscapes of metal cations on phospholipid membrane surfaces is important for the understanding of chemical and biological processes in cellular environments. Using metadynamics simulations we have performed systematic free energy calculations of sodium cations bound to DMPC phospholipid membranes with cholesterol concentration varying between 0% (cholesterol-free) and 50% (cholesterol-rich) at infinite dilution. The resulting free energy landscapes reveal the competition between binding of sodium to water and to lipid head groups. Moreover, the binding competitiveness of lipid head groups is diminished by cholesterol contents. As cholesterol concentration increases, the ionic affinity to membranes decreases. When cholesterol concentration is greater than 30%, the ionic binding is significantly reduced, which coincides with the phase transition point of DMPC–cholesterol membranes from a liquid-disordered phase to a liquid-ordered phase. We have also evaluated the contributions of different lipid head groups to the binding free energy separately. The DMPC's carbonyl group is the most favorable binding site for sodium, followed by DMPC's phosphate group and then the hydroxyl group of cholesterol.20162016-03-0220162016-05-09journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfapplication/pdfhttps://hdl.handle.net/2117/86798https://dx.doi.org/10.1039/c5cp05527jreponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2http://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/867982026-05-27T15:37:01Z
dc.title.none.fl_str_mv Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
title Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
spellingShingle Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
Yang, Jing
Bilayer lipid membranes
Cholesterol
Salt
Free energy
lipid bilayer membrane
DMPC
cholesterol
sodium-chloride
Membranes (Biologia)
Colesterol
Sal
Àrees temàtiques de la UPC::Física
title_short Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
title_full Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
title_fullStr Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
title_full_unstemmed Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
title_sort Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
dc.creator.none.fl_str_mv Yang, Jing
Bonomi, Massimiliano
Calero Borrallo, Carles
Martí Rabassa, Jordi|||0000-0002-3721-9634
author Yang, Jing
author_facet Yang, Jing
Bonomi, Massimiliano
Calero Borrallo, Carles
Martí Rabassa, Jordi|||0000-0002-3721-9634
author_role author
author2 Bonomi, Massimiliano
Calero Borrallo, Carles
Martí Rabassa, Jordi|||0000-0002-3721-9634
author2_role author
author
author
dc.subject.none.fl_str_mv Bilayer lipid membranes
Cholesterol
Salt
Free energy
lipid bilayer membrane
DMPC
cholesterol
sodium-chloride
Membranes (Biologia)
Colesterol
Sal
Àrees temàtiques de la UPC::Física
topic Bilayer lipid membranes
Cholesterol
Salt
Free energy
lipid bilayer membrane
DMPC
cholesterol
sodium-chloride
Membranes (Biologia)
Colesterol
Sal
Àrees temàtiques de la UPC::Física
description Exploring the free energy landscapes of metal cations on phospholipid membrane surfaces is important for the understanding of chemical and biological processes in cellular environments. Using metadynamics simulations we have performed systematic free energy calculations of sodium cations bound to DMPC phospholipid membranes with cholesterol concentration varying between 0% (cholesterol-free) and 50% (cholesterol-rich) at infinite dilution. The resulting free energy landscapes reveal the competition between binding of sodium to water and to lipid head groups. Moreover, the binding competitiveness of lipid head groups is diminished by cholesterol contents. As cholesterol concentration increases, the ionic affinity to membranes decreases. When cholesterol concentration is greater than 30%, the ionic binding is significantly reduced, which coincides with the phase transition point of DMPC–cholesterol membranes from a liquid-disordered phase to a liquid-ordered phase. We have also evaluated the contributions of different lipid head groups to the binding free energy separately. The DMPC's carbonyl group is the most favorable binding site for sodium, followed by DMPC's phosphate group and then the hydroxyl group of cholesterol.
publishDate 2016
dc.date.none.fl_str_mv 2016
2016-03-02
2016
2016-05-09
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/86798
https://dx.doi.org/10.1039/c5cp05527j
url https://hdl.handle.net/2117/86798
https://dx.doi.org/10.1039/c5cp05527j
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2

http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2

http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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