Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)

Autores
Garay, Alberto Sergio; Rodrigues, Daniel Enrique
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The effects of the insertion of a spin-labeled molecule (10-doxyl-stearic acid) on the structure and dynamics of model lipid bilayers in gel-like as well as in liquid-ordered-like phases are studied using molecular dynamic simulations. The perturbing effects of the labeled molecule on the structure of the bilayers are analyzed. We have also studied the relationship between the structural and dynamic properties of the bilayer phase and those of the labeled molecule. We found that the insertion of the labeled molecule in the bilayer at the concentration considered here (1:70) produces local and global perturbations in the gel-like phase. There is an increase of the area associated with the lipid molecules that produces a larger tilting angle of this condensed phase. In this gel-like phase, we also found that the z component of the order parameter of the labeled molecule associated with the electron paramagnetic resonance (EPR) spectra has the same temperature dependence as the axial correlation times of the lipid molecules. The mechanism by which the doxyl reorientation senses the dynamics of the layers is determined by the correlation between the gauche defect transitions of the labeled alkyl chain and its environment. For the liquid-ordered-like phase, we found that cholesterol molecules play the role of wedges that open free spaces in the lipid structure below the ring position and order the alkyl chains at the depths of the rings, leading to small inclination angles. The doxyl ring of the labeled molecule is located just below the cholesterol ring moiety, having fewer gauche defects than in the case of the gel-like phase. The change in depth of the doxyl ring causes a reorientation of this group that leads to an increase of the order parameter as the temperature rises.
Fil: Garay, Alberto Sergio. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina
Fil: Rodrigues, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Materia
Spin Labels
Biomembranes
Epr
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/25368
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/25368
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)Garay, Alberto SergioRodrigues, Daniel EnriqueSpin LabelsBiomembranesEprhttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1The effects of the insertion of a spin-labeled molecule (10-doxyl-stearic acid) on the structure and dynamics of model lipid bilayers in gel-like as well as in liquid-ordered-like phases are studied using molecular dynamic simulations. The perturbing effects of the labeled molecule on the structure of the bilayers are analyzed. We have also studied the relationship between the structural and dynamic properties of the bilayer phase and those of the labeled molecule. We found that the insertion of the labeled molecule in the bilayer at the concentration considered here (1:70) produces local and global perturbations in the gel-like phase. There is an increase of the area associated with the lipid molecules that produces a larger tilting angle of this condensed phase. In this gel-like phase, we also found that the z component of the order parameter of the labeled molecule associated with the electron paramagnetic resonance (EPR) spectra has the same temperature dependence as the axial correlation times of the lipid molecules. The mechanism by which the doxyl reorientation senses the dynamics of the layers is determined by the correlation between the gauche defect transitions of the labeled alkyl chain and its environment. For the liquid-ordered-like phase, we found that cholesterol molecules play the role of wedges that open free spaces in the lipid structure below the ring position and order the alkyl chains at the depths of the rings, leading to small inclination angles. The doxyl ring of the labeled molecule is located just below the cholesterol ring moiety, having fewer gauche defects than in the case of the gel-like phase. The change in depth of the doxyl ring causes a reorientation of this group that leads to an increase of the order parameter as the temperature rises.Fil: Garay, Alberto Sergio. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; ArgentinaFil: Rodrigues, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; ArgentinaAmerican Chemical Society2008-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25368Garay, Alberto Sergio; Rodrigues, Daniel Enrique; Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20); American Chemical Society; Journal of Physical Chemistry B; 112; 6; 12-2008; 1657-16701089-5647CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp0734171info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp0734171info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T11:00:43Zoai:ri.conicet.gov.ar:11336/25368instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-17 11:00:43.396CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
title Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
spellingShingle Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
Garay, Alberto Sergio
Spin Labels
Biomembranes
Epr
title_short Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
title_full Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
title_fullStr Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
title_full_unstemmed Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
title_sort Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20)
dc.creator.none.fl_str_mv Garay, Alberto Sergio
Rodrigues, Daniel Enrique
author Garay, Alberto Sergio
author_facet Garay, Alberto Sergio
Rodrigues, Daniel Enrique
author_role author
author2 Rodrigues, Daniel Enrique
author2_role author
dc.subject.none.fl_str_mv Spin Labels
Biomembranes
Epr
topic Spin Labels
Biomembranes
Epr
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The effects of the insertion of a spin-labeled molecule (10-doxyl-stearic acid) on the structure and dynamics of model lipid bilayers in gel-like as well as in liquid-ordered-like phases are studied using molecular dynamic simulations. The perturbing effects of the labeled molecule on the structure of the bilayers are analyzed. We have also studied the relationship between the structural and dynamic properties of the bilayer phase and those of the labeled molecule. We found that the insertion of the labeled molecule in the bilayer at the concentration considered here (1:70) produces local and global perturbations in the gel-like phase. There is an increase of the area associated with the lipid molecules that produces a larger tilting angle of this condensed phase. In this gel-like phase, we also found that the z component of the order parameter of the labeled molecule associated with the electron paramagnetic resonance (EPR) spectra has the same temperature dependence as the axial correlation times of the lipid molecules. The mechanism by which the doxyl reorientation senses the dynamics of the layers is determined by the correlation between the gauche defect transitions of the labeled alkyl chain and its environment. For the liquid-ordered-like phase, we found that cholesterol molecules play the role of wedges that open free spaces in the lipid structure below the ring position and order the alkyl chains at the depths of the rings, leading to small inclination angles. The doxyl ring of the labeled molecule is located just below the cholesterol ring moiety, having fewer gauche defects than in the case of the gel-like phase. The change in depth of the doxyl ring causes a reorientation of this group that leads to an increase of the order parameter as the temperature rises.
Fil: Garay, Alberto Sergio. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina
Fil: Rodrigues, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
description The effects of the insertion of a spin-labeled molecule (10-doxyl-stearic acid) on the structure and dynamics of model lipid bilayers in gel-like as well as in liquid-ordered-like phases are studied using molecular dynamic simulations. The perturbing effects of the labeled molecule on the structure of the bilayers are analyzed. We have also studied the relationship between the structural and dynamic properties of the bilayer phase and those of the labeled molecule. We found that the insertion of the labeled molecule in the bilayer at the concentration considered here (1:70) produces local and global perturbations in the gel-like phase. There is an increase of the area associated with the lipid molecules that produces a larger tilting angle of this condensed phase. In this gel-like phase, we also found that the z component of the order parameter of the labeled molecule associated with the electron paramagnetic resonance (EPR) spectra has the same temperature dependence as the axial correlation times of the lipid molecules. The mechanism by which the doxyl reorientation senses the dynamics of the layers is determined by the correlation between the gauche defect transitions of the labeled alkyl chain and its environment. For the liquid-ordered-like phase, we found that cholesterol molecules play the role of wedges that open free spaces in the lipid structure below the ring position and order the alkyl chains at the depths of the rings, leading to small inclination angles. The doxyl ring of the labeled molecule is located just below the cholesterol ring moiety, having fewer gauche defects than in the case of the gel-like phase. The change in depth of the doxyl ring causes a reorientation of this group that leads to an increase of the order parameter as the temperature rises.
publishDate 2008
dc.date.none.fl_str_mv 2008-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/25368
Garay, Alberto Sergio; Rodrigues, Daniel Enrique; Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20); American Chemical Society; Journal of Physical Chemistry B; 112; 6; 12-2008; 1657-1670
1089-5647
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25368
identifier_str_mv Garay, Alberto Sergio; Rodrigues, Daniel Enrique; Effect of the Inclusion of the Spin Label 10-doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in water: Stearic Acid and Stearic Acid/Cholesterol (50:20); American Chemical Society; Journal of Physical Chemistry B; 112; 6; 12-2008; 1657-1670
1089-5647
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp0734171
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp0734171
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.001348

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