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dc.contributor.author
Porasso, Rodolfo Daniel
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dc.contributor.author
Lopez Cascales, Jose Javier
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dc.date.available
2023-09-11T22:50:55Z
dc.date.issued
2012-11
dc.identifier.citation
Porasso, Rodolfo Daniel; Lopez Cascales, Jose Javier; A criterion to identify the equilibration time in lipid bilayer simulations; Centro Atómico Bariloche; Papers in Physics; 4; 40005; 11-2012; 1-5
dc.identifier.issn
1852-4249
dc.identifier.uri
http://hdl.handle.net/11336/211176
dc.description.abstract
With the aim of establishing a criterion for identifying when a lipid bilayer has reached steady state using the molecular dynamics simulation technique, lipid bilayers of different composition in their liquid crystalline phase were simulated in aqueous solution in presence of CaCl 2 as electrolyte, at different concentration levels. In this regard, we used two different lipid bilayer systems: one composed by 288 DPPC (DiPalmitoylPhosphatidylCholine) and another constituted by 288 DPPS (DiPalmitoylPhosphatidylSerine). In this sense, for both type of lipid bilayers, we have studied the temporal evolution of some lipids properties, such as the surface area per lipid, the deuterium order parameter, the lipid hydration and the lipid-calcium coordination. From their analysis, it became evident how each property has a different time to achieve equilibrium. The following order was found, from faster property to slower property: coordination of ions ≈ deuterium order parameter > area per lipid ≈ hydration. Consequently, when the hydration of lipids or the mean area per lipid are stable, we can ensure that the lipid membrane has reached the steady state.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Centro Atómico Bariloche
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
LIPID BILAYER
dc.subject
CALCIUM IONS
dc.subject
MOLECULAR DINAMICS
dc.subject
STEADY STATE
dc.subject.classification
Física de los Materiales Condensados
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
A criterion to identify the equilibration time in lipid bilayer simulations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-06-28T15:30:03Z
dc.journal.volume
4
dc.journal.number
40005
dc.journal.pagination
1-5
dc.journal.pais
Argentina
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dc.journal.ciudad
La Plata
dc.description.fil
Fil: Porasso, Rodolfo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
dc.description.fil
Fil: Lopez Cascales, Jose Javier. Universidad Politécnica de Cartagena; España
dc.journal.title
Papers in Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.4279/pip.040005
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.papersinphysics.org/papersinphysics/article/view/112
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