Monte Carlo simulation of super-selective supramolecular polymers on cell membranes

Abstract

Super-selectivity is a key challenge to design multivalent nano-entities that can bind ideally in a binary response \on-off"to selective receptor-concentration targeting. In this study, it is simulated a 2D canonical ensemble Monte Carlo to sample semiflexible polymer chains conformations with determined percentage of functionalized monomers, which are capable to be bound to a receptor. In addition, it is quantized the adsorption of polymers to cell membranes and analyzed their behaviour depending on potentially selective sources. In closing, it is simulated a novel self-assembled nanofiber to analyze its therapeutic potential for drug delivery.