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

GRILLO, DAMIÁN A.; ALBANO, JUAN M. R.; MOCSKOS, ESTEBAN E.; FACELLI, JULIO C.; PICKHOLZ, MÓNICA; FERRARO, MARTA B.

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: New York; Año: 2017 vol. 146 p. 1 - 8

0021-9606

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 usingthe MARTINI force field. Since no MARTINI parameters exist for poly(butadiene), we have refinedthese parameters using quantum mechanical calculations and molecular dynamics simulations. Themodel has been validated using extensive molecular dynamics simulations in systems with severalhundred polymer units and reaching up to 6 µs. These simulations show that the copolymer coarsegrain model self-assemble into bilayers and that NPT and NPNγT ensemble runs reproduce key structuraland mechanical experimental properties for different copolymer length chains with a similarhydrophilic weight fraction