Diblock copolymer bilayers as model for polymersomes: A coarse grain approach

Damián A Grillo; Juan M R Albano; Esteban E Mocskos; Julio C Facelli; Mónica Pickholz; Marta B Ferraro

doi:10.1063/1.4986642

Diblock copolymer bilayers as model for polymersomes: A coarse grain approach

J Chem Phys. 2017 Jun 28;146(24):244904. doi: 10.1063/1.4986642.

Authors

Damián A Grillo¹, Juan M R Albano¹, Esteban E Mocskos², Julio C Facelli³, Mónica Pickholz¹, Marta B Ferraro¹

Affiliations

¹ Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina.
² Departamento de Computación, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina.
³ Department of Biomedical Informatics, University of Utah, 421 Wakara Way, Suite 140, Salt Lake City, Utah 84108, USA.

PMID: 28668049
DOI: 10.1063/1.4986642

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_NγT ensemble runs reproduce key structural and mechanical experimental properties for different copolymer length chains with a similar hydrophilic weight fraction.