Modeling and Simulation of Corona Phase Molecular Recognition Sensors

Corona Phase Molecular Recognition (CoPhMoRe) has been recently introduced as a means of generating synthetic molecular recognition sites onto nanoparticle surfaces. A synthetic heteropolymer is adsorbed and confined to the surface of a nanoparticle, forming a corona phase capable of highly selective molecular recognition due to the conformational imposition of the particle surface on the polymer. In this work, we develop a computationally predictive model for analytes adsorbing onto a polymer corona phase around a single walled carbon nanotube surface using a 2D equation of state that takes into consideration the analye-polymer, analyte-nanoparticle, and polymer-nanoparticle interactions using parameters determined independently from molecular simulation. The curvature dependence of the interaction energies is determined to be a weak contribution to the overall interaction energy. Overall, the resulting model is able to correctly predict 83% of a 374 analyte-polymer library generating experimental fluorescence responses within 20% error of the experimental values. This modeling framework is an important step to the design of such polymers to target a specific analyte.