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dc.contributor.author Barrera Guisasola, Exequiel Ernesto
dc.contributor.author Frigini, Ezequiel Nazareno
dc.contributor.author Porasso, Rodolfo Daniel
dc.contributor.author Pantano, Sergio
dc.date.available 2018-11-27T19:08:38Z
dc.date.issued 2017-09-10
dc.identifier.citation Barrera Guisasola, Exequiel Ernesto; Frigini, Ezequiel Nazareno; Porasso, Rodolfo Daniel; Pantano, Sergio; Modeling DMPC lipid membranes with SIRAH force-field; Springer; Journal of Molecular Modeling; 23; 9; 10-9-2017; 259-264
dc.identifier.issn 1610-2940
dc.identifier.uri http://hdl.handle.net/11336/65369
dc.description.abstract Coarse-grained simulation schemes are increasingly gaining popularity in the scientific community because of the significant speed up granted, allowing a considerable expansion of the accessible time and size scales accessible to molecular simulations. However, the number of compatible force fields capable of representing ensembles containing different molecular species (i.e., Protein, DNA, etc) is still limited. Here, we present a set of parameters and simplified representation for lipids compatible with the SIRAH force field for coarse-grained simulations (http://www.sirahff.com). We show that the present model not only achieves a correct reproduction of structural parameters as area per lipid and thickness, but also dynamic descriptors such as diffusion coefficient, order parameters, and proper temperature driven variations. Adding phospholipid membranes to the existing aqueous solution, protein and DNA representations of the SIRAH force field permit considering the most common problems tackled by the biomolecular simulation community.
dc.format application/pdf
dc.language.iso eng
dc.publisher Springer
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject COARSE-GRAINED MODELS
dc.subject DMPC
dc.subject LIPID MEMBRANES
dc.subject MOLECULAR DYNAMICS
dc.subject.classification Física Atómica, Molecular y Química
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title Modeling DMPC lipid membranes with SIRAH force-field
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2018-10-23T18:41:48Z
dc.identifier.eissn 0948-5023
dc.journal.volume 23
dc.journal.number 9
dc.journal.pagination 259-264
dc.journal.pais Alemania
dc.journal.ciudad Berlin
dc.description.fil Fil: Barrera Guisasola, Exequiel Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Instituto Pasteur de Montevideo; Uruguay
dc.description.fil Fil: Frigini, Ezequiel Nazareno. 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: 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: Pantano, Sergio. Instituto Pasteur de Montevideo; Uruguay
dc.journal.title Journal of Molecular Modeling
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/10.1007/s00894-017-3426-5
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1007/s00894-017-3426-5
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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)