Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer

Autores
Grillo, Damián Alexis; Albano, Juan Manuel Ricardo; Valladares, Rufino; Mocskos, Esteban Eduardo; Facelli, Julio C.; Pickholz, Mónica Andrea; Ferraro, Marta Beatriz
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we implement a new methodology to study structural and mechanical properties of systems having spherical and planar symmetries throughout Molecular Dynamics simulations. This methodology is applied here to a drug delivery system based in polymersomes, as an example. The chosen model drug was the local anesthetic prilocaine due to previous parameterization within the used coarse grain scheme. In our approach, mass density profiles (MDPs) are used to obtain key structural parameters of the systems, and pressure profiles are used to estimate the curvature elastic parameters. The calculation of pressure profiles and radial MPDs required the development of specific methods, which were implemented in an in-house built version of the GROMACS 2018 code.The methodology presented in this work is applied to characterize poly(ethylene oxide)-poly(butadiene) (PEO-PBD) polymersomes and bilayers loaded with the model drug prilocaine (PLC). Our results show that structural properties of the polymersome membrane could be obtained from bilayer simulations, with significantly lower computational cost compared to whole polymersome simulations, but the bilayer simulations are insufficient to get insights on their mechanical aspects, since the elastic parameters are canceled out for the complete bilayer (as consequence of the symmetry). The simulations of entire polymersomes, although more complex, offer a complementary approach to get insights on the mechanical behavior of the systems.
Fil: Grillo, Damián Alexis. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Albano, Juan Manuel Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Valladares, Rufino. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Mocskos, Esteban Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Centro de Simulación Computacional para Aplicaciones Tecnológicas; Argentina. Universidad de Buenos Aires; Argentina
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
Fil: Pickholz, Mónica Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Materia
POLYMERSOME
MOLECULAR DYNAMICS
BILAYER
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:11336/218307
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/218307
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayerGrillo, Damián AlexisAlbano, Juan Manuel RicardoValladares, RufinoMocskos, Esteban EduardoFacelli, Julio C.Pickholz, Mónica AndreaFerraro, Marta BeatrizPOLYMERSOMEMOLECULAR DYNAMICSBILAYERhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work we implement a new methodology to study structural and mechanical properties of systems having spherical and planar symmetries throughout Molecular Dynamics simulations. This methodology is applied here to a drug delivery system based in polymersomes, as an example. The chosen model drug was the local anesthetic prilocaine due to previous parameterization within the used coarse grain scheme. In our approach, mass density profiles (MDPs) are used to obtain key structural parameters of the systems, and pressure profiles are used to estimate the curvature elastic parameters. The calculation of pressure profiles and radial MPDs required the development of specific methods, which were implemented in an in-house built version of the GROMACS 2018 code.The methodology presented in this work is applied to characterize poly(ethylene oxide)-poly(butadiene) (PEO-PBD) polymersomes and bilayers loaded with the model drug prilocaine (PLC). Our results show that structural properties of the polymersome membrane could be obtained from bilayer simulations, with significantly lower computational cost compared to whole polymersome simulations, but the bilayer simulations are insufficient to get insights on their mechanical aspects, since the elastic parameters are canceled out for the complete bilayer (as consequence of the symmetry). The simulations of entire polymersomes, although more complex, offer a complementary approach to get insights on the mechanical behavior of the systems.Fil: Grillo, Damián Alexis. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Albano, Juan Manuel Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Valladares, Rufino. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Mocskos, Esteban Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Centro de Simulación Computacional para Aplicaciones Tecnológicas; Argentina. Universidad de Buenos Aires; ArgentinaFil: Facelli, Julio C.. University of Utah; Estados UnidosFil: Pickholz, Mónica Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaAmerican Institute of Physics2023-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/218307Grillo, Damián Alexis; Albano, Juan Manuel Ricardo; Valladares, Rufino; Mocskos, Esteban Eduardo; Facelli, Julio C.; et al.; Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer; American Institute of Physics; Journal of Chemical Physics; 159; 17; 11-2023; 1-110021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/jcp/article/159/17/174908/2919932/Molecular-dynamics-study-of-the-mechanicalinfo:eu-repo/semantics/altIdentifier/doi/10.1063/5.0165478info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:05:26Zoai:ri.conicet.gov.ar:11336/218307instacron: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:34982025-09-03 10:05:26.889CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
title Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
spellingShingle Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
Grillo, Damián Alexis
POLYMERSOME
MOLECULAR DYNAMICS
BILAYER
title_short Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
title_full Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
title_fullStr Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
title_full_unstemmed Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
title_sort Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer
dc.creator.none.fl_str_mv Grillo, Damián Alexis
Albano, Juan Manuel Ricardo
Valladares, Rufino
Mocskos, Esteban Eduardo
Facelli, Julio C.
Pickholz, Mónica Andrea
Ferraro, Marta Beatriz
author Grillo, Damián Alexis
author_facet Grillo, Damián Alexis
Albano, Juan Manuel Ricardo
Valladares, Rufino
Mocskos, Esteban Eduardo
Facelli, Julio C.
Pickholz, Mónica Andrea
Ferraro, Marta Beatriz
author_role author
author2 Albano, Juan Manuel Ricardo
Valladares, Rufino
Mocskos, Esteban Eduardo
Facelli, Julio C.
Pickholz, Mónica Andrea
Ferraro, Marta Beatriz
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv POLYMERSOME
MOLECULAR DYNAMICS
BILAYER
topic POLYMERSOME
MOLECULAR DYNAMICS
BILAYER
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work we implement a new methodology to study structural and mechanical properties of systems having spherical and planar symmetries throughout Molecular Dynamics simulations. This methodology is applied here to a drug delivery system based in polymersomes, as an example. The chosen model drug was the local anesthetic prilocaine due to previous parameterization within the used coarse grain scheme. In our approach, mass density profiles (MDPs) are used to obtain key structural parameters of the systems, and pressure profiles are used to estimate the curvature elastic parameters. The calculation of pressure profiles and radial MPDs required the development of specific methods, which were implemented in an in-house built version of the GROMACS 2018 code.The methodology presented in this work is applied to characterize poly(ethylene oxide)-poly(butadiene) (PEO-PBD) polymersomes and bilayers loaded with the model drug prilocaine (PLC). Our results show that structural properties of the polymersome membrane could be obtained from bilayer simulations, with significantly lower computational cost compared to whole polymersome simulations, but the bilayer simulations are insufficient to get insights on their mechanical aspects, since the elastic parameters are canceled out for the complete bilayer (as consequence of the symmetry). The simulations of entire polymersomes, although more complex, offer a complementary approach to get insights on the mechanical behavior of the systems.
Fil: Grillo, Damián Alexis. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Albano, Juan Manuel Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Valladares, Rufino. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Mocskos, Esteban Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Centro de Simulación Computacional para Aplicaciones Tecnológicas; Argentina. Universidad de Buenos Aires; Argentina
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
Fil: Pickholz, Mónica Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
description In this work we implement a new methodology to study structural and mechanical properties of systems having spherical and planar symmetries throughout Molecular Dynamics simulations. This methodology is applied here to a drug delivery system based in polymersomes, as an example. The chosen model drug was the local anesthetic prilocaine due to previous parameterization within the used coarse grain scheme. In our approach, mass density profiles (MDPs) are used to obtain key structural parameters of the systems, and pressure profiles are used to estimate the curvature elastic parameters. The calculation of pressure profiles and radial MPDs required the development of specific methods, which were implemented in an in-house built version of the GROMACS 2018 code.The methodology presented in this work is applied to characterize poly(ethylene oxide)-poly(butadiene) (PEO-PBD) polymersomes and bilayers loaded with the model drug prilocaine (PLC). Our results show that structural properties of the polymersome membrane could be obtained from bilayer simulations, with significantly lower computational cost compared to whole polymersome simulations, but the bilayer simulations are insufficient to get insights on their mechanical aspects, since the elastic parameters are canceled out for the complete bilayer (as consequence of the symmetry). The simulations of entire polymersomes, although more complex, offer a complementary approach to get insights on the mechanical behavior of the systems.
publishDate 2023
dc.date.none.fl_str_mv 2023-11
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/11336/218307
Grillo, Damián Alexis; Albano, Juan Manuel Ricardo; Valladares, Rufino; Mocskos, Esteban Eduardo; Facelli, Julio C.; et al.; Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer; American Institute of Physics; Journal of Chemical Physics; 159; 17; 11-2023; 1-11
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/218307
identifier_str_mv Grillo, Damián Alexis; Albano, Juan Manuel Ricardo; Valladares, Rufino; Mocskos, Esteban Eduardo; Facelli, Julio C.; et al.; Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer; American Institute of Physics; Journal of Chemical Physics; 159; 17; 11-2023; 1-11
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/jcp/article/159/17/174908/2919932/Molecular-dynamics-study-of-the-mechanical
info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0165478
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
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 13.13397

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