(256h) Leveraging Computational Methods to Study the Properties of Star Di-Block Nanoparticles for Use in Targeted Drug Delivery

Authors: 
Felberg, L., UC Berkeley
Head-Gordon, T., Lawrence Berkeley National Laboratory
Swope, W., IBM Research
Rice, J., IBM Research
A star di-block copolymer consists of di-block polymer arms covalently bonded to a central core. The inner polymer block bonded to the core is hydrophobic, and the outer arm block is hydrophilic. The highly combinatorial nature of the star, e.g. variations in monomer chemistry combined with variations in arm length and arm loading, provide a vast landscape to characterize for drug-delivery applications, most of which remains unexplored. Polymeric materials are an attractive field for drug delivery due to the vast range of materials available and their interesting properties as a function of temperature and pH. We present a comparative simulation study of how the physical properties of model star polymers change by changing the chemistries of the hydrophobic and core material of the polymer. We have observed temperature sensitivity in some of the polymers studied and would like to leverage this property for further star polymer development. These new comparisons of chemical features and size are explored to understand what drives thermally induced structural changes, especially in regards to how cargo is released or the exposure of sites to hydrolysis reactions that promote biodegradation, all of which are important factors relevant to their suitability as a drug-delivery material.