Artículo

Grillo, D.A.; Albano, J.M.R.; Mocskos, E.E.; Facelli, J.C.; Pickholz, M.; Ferraro, M.B."Diblock copolymer bilayers as model for polymersomes: A coarse grain approach" (2017) Journal of Chemical Physics. 146(24)
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Abstract:

This paper presents a new model for polymersomes developed using a poly(ethylene oxide)-poly(butadiene) diblock copolymer bilayer. The model is based on a coarse-grained approach using the MARTINI force field. Since no MARTINI parameters exist for poly(butadiene), we have refined these parameters using quantum mechanical calculations and molecular dynamics simulations. The model has been validated using extensive molecular dynamics simulations in systems with several hundred polymer units and reaching up to 6 μs. These simulations show that the copolymer coarse grain model self-assemble into bilayers and that NPT and NP Nγ T ensemble runs reproduce key structural and mechanical experimental properties for different copolymer length chains with a similar hydrophilic weight fraction. © 2017 Author(s).

Registro:

Documento: Artículo
Título:Diblock copolymer bilayers as model for polymersomes: A coarse grain approach
Autor:Grillo, D.A.; Albano, J.M.R.; Mocskos, E.E.; Facelli, J.C.; Pickholz, M.; Ferraro, M.B.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina
Instituto de Física de Buenos Aires (IFIBA), CONICET-Universidad de Buenos Aires, Buenos Aires, Argentina
Departamento de Computación, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina
Centro de Simulación Computacional P/Aplic Tecnológicas, CONICET Godoy Cruz, Buenos Aires, 2390, Argentina
Department of Biomedical Informatics, University of Utah, 421 Wakara Way, Salt Lake City, UT 84108, United States
Palabras clave:Block copolymers; Butadiene; Ethylene; Polyethylene oxides; Polymers; Quantum theory; Coarse grain model; Coarse grains; Coarse-grained approaches; Molecular dynamics simulations; Polymer units; Quantum-mechanical calculation; Self-assemble; Weight fractions; Molecular dynamics
Año:2017
Volumen:146
Número:24
DOI: http://dx.doi.org/10.1063/1.4986642
Handle:http://hdl.handle.net/20.500.12110/paper_00219606_v146_n24_p_Grillo
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v146_n24_p_Grillo

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Citas:

---------- APA ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M. & Ferraro, M.B. (2017) . Diblock copolymer bilayers as model for polymersomes: A coarse grain approach. Journal of Chemical Physics, 146(24).
http://dx.doi.org/10.1063/1.4986642
---------- CHICAGO ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B. "Diblock copolymer bilayers as model for polymersomes: A coarse grain approach" . Journal of Chemical Physics 146, no. 24 (2017).
http://dx.doi.org/10.1063/1.4986642
---------- MLA ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B. "Diblock copolymer bilayers as model for polymersomes: A coarse grain approach" . Journal of Chemical Physics, vol. 146, no. 24, 2017.
http://dx.doi.org/10.1063/1.4986642
---------- VANCOUVER ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B. Diblock copolymer bilayers as model for polymersomes: A coarse grain approach. J Chem Phys. 2017;146(24).
http://dx.doi.org/10.1063/1.4986642