Polymeric nanoparticles with complex architecture and composition: simulations and theory

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The self-organization of amphiphilic molecules in aqueous media is a generic mechanism used by living organisms and nature to assembly structures of unprecedented complexity. Among major scientific challenges in the 21st century is the unravelling of fundamental principles of self-organization of synthetic, biological and hybrid macromolecules and applying this knowledge for the design of novel (including biomimetic) functional nanomaterials. Polymeric nano-colloids, including star-like polymers, dendrimers, molecular brushes and self-assembled micelles of amphiphilic block copolymers are widely used as nano-carries for delivery of drugs and genetic material. Recently, more topologically complex structures, such as dendron brushes, dendrigrafts and hybrid block copolymers containing linear and branched blocks or two different branched blocks have attracted considerable attention. The exploitation of topological diversity enables a substantial progress in molecular design of drug and gene delivery systems, including more active exploitation of molecular recognition mechanisms due to increasing number of potentially functionalized terminal groups exposed to the environment While self-assembly of linear-linear block copolymers is well understood, the theoretical knowledge about the effect of branching of one or both blocks on the assembled structures is lacking. We aim to study conformations of hierarchically branched macromolecules (dendrigrafts) as well as properties of self-assembled structures of amphiphilic block copolymers comprising branched blocks and their complexes with small molecules assimilating drugs or nucleic acids on the basis of multiscale computer modelling supported by theory. The spectrum of techniques used in our multiscale computer simulations ranges from atomistic and coarse-grained molecular and Brownian dynamics to dissipative particle dynamics, reaction ensemble MC methods and self-consistent field numerical methods. The complete variety of such techniques will enable us to study systems of interest on multiple length scales. Ultimately, we aim to create a multiscale simulation-based toolbox for macromolecular design of novel drug and gene nano-carries that will have a substantial impact on the progress of treating many serious diseases, including cancer and neurodegenerative diseases.