Coarse grain approaches to study block-copolymer nanoparticles

J. ALBANO; FERRARO M.; I. WOOD; M. PICKHOLTZ; D. GRILLO

BUENOS AIRES

Workshop; WS-NanoAndes 2017; 2017

Comisión Nacional de Energía Atómica

Nanoparticles for therapeutic and diagnosis purposes have a significant impact on healthcare, for instance, through the use of drug delivery system. During the past decades, a widerange of drug delivery system have been developed, such as liposomes, lipid solid, and metallic nanoparticles. In this direction, systems based on biocompatible amphiphilic block coplymers areinteresting materiales to developed drug delivery systems. Depending on block length and the hydrophilic hydrophobic balance, they can assembly in different structures, such as micelles andpolymersomes.Computer simulations, such as Molecular Dynamics simulations, are a very powerfull tool to understand biomolecular processes. In this direction, Coarse Grain (CG) models - where atoms are grouped in specific sites - allow simulation time and length scales of the systems beyond what is achievable with traditional atomistic models. Here we discuss different applications of drug delivery carriers, such as liposomes, polymeric micelles and polymeric micelles and polymersomes using CG molecular dynamics simulations, based on Martini forcefield.