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dc.contributor.author
Herrera, Fernando Enrique
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dc.contributor.author
Pantano Gutierrez, Sergio Fabian
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dc.date.available
2020-05-01T20:39:12Z
dc.date.issued
2009-05
dc.identifier.citation
Herrera, Fernando Enrique; Pantano Gutierrez, Sergio Fabian; Salt induced asymmetry in membrane simulations by partial restriction of ionic motion; American Institute of Physics; Journal of Chemical Physics; 130; 19; 5-2009; 195195-195195
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/104078
dc.description.abstract
The specific ionic composition differs considerably at both sides of biological membranes and specific lipid/electrolyte interactions may be essential for their structure, stability and function. Hence, explicit consideration of the ionic asymmetry is important to achieve an accurate description of lipid bilayers. Molecular dynamics simulations have proven to be a reliable tool to study biomembranes at atomic detail. Nevertheless, the use of periodic boundary conditions allows ions to diffuse rapidly and reach both sides of the bilayer. Therefore, ad hoc simulation schemes have to be applied to take into account ionic asymmetry. In this work we present a simple implementation to overcome this problem. A more realistic description of the biomembranes can be achieved by partially restricting the ionic motion in the direction normal to the membrane within a region of the space near to only one of the leaflets. This creates two different situations: one leaflet is highly exposed to ions while the second one can be completely or partially depleted of them. Comparison between this new method and control simulations performed using a previously proposed approach consisting of a double-membrane setup yielded an excellent agreement with a speed-up of nearly 60%. The performance of the method with different ionic species is explored and remaining limitations are examined.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject.classification
Biofísica
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dc.subject.classification
Ciencias Biológicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Salt induced asymmetry in membrane simulations by partial restriction of ionic motion
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-04-28T13:09:54Z
dc.journal.volume
130
dc.journal.number
19
dc.journal.pagination
195195-195195
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Herrera, Fernando Enrique. Universidad Nacional del Litoral; Argentina
dc.description.fil
Fil: Pantano Gutierrez, Sergio Fabian. Universidad Nacional de San Luis; Argentina
dc.journal.title
Journal of Chemical Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000130000019195105000001&idtype=cvips&gifs=yes
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.3132705
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