Design of Amphiphilic Polymers via Molecular Dynamics Simulations

Extensive all-atom molecular dynamics simulations were carried out on three novel amphiphilic homopolymers in explicit polar and nonpolar solvent environments. These nonlinear polymers have potential applications in drug delivery and consisted of 32 repeating bifurcated amphiphilic side chains bound to an alkynyl functionalized cyclic framework. All of the polymer systems investigated have the same backbone and hydrophobic dodecyl side chains and differ only in the nature of the hydrophilic side chains. This report focuses on the solvent polarity induced conformational changes exhibited as a result of the different hydrophilic modifications. Our simulations of polymer microenvironment provides useful information about the amphiphilic phase segregation that drives the formation of normal micelle-like and reverse micelle-like nanostructures that are expected to occur in response to solvents of varying polarities.