(646f) Computational Modelling of Functionalized Nanoparticles Interacting with Bio-Inspired Membranes and Vesicles

Our objective is to design bio-inspired membranes and vesicles composed of different molecular species and investigate their interactions with nanoparticles of various functionalizations. Multi-component membrane and vesicles are designed such that they are composed of different representative amphiphilic molecular species present in biological cell membranes [1.] These individual molecular species can differ from each other due to the dissimilar chemical properties and molecular geometry of their hydrophilic and hydrophobic groups. We use a Molecular Dynamics-based mesoscopic simulation technique called Dissipative Particle Dynamics to simultaneously resolve the structural and dynamical properties of stable mixed bilayer membranes and vesicles. We investigate the factors that control the self-organization of the molecular species within the hybrid bilayer and illustrate its role on the dynamical and mechanical properties of the bilayers. In addition, we explore the effect of the relative concentrations of the molecular species on the stability and properties of the bilayers. We introduce nanoparticles of various functionalizations in solution at a certain distance from the bilayers such that there is no interaction between them in the beginning. We investigate the interactions between the nanoparticles and the bilayers with and without curvature and find out the role of each amphiphilic molecular species on those interactions.  The results of our investigations can be used to design effective cell targeting vehicles for applications in drug delivery, sensing and imaging.

[1] E. Koufos, B. Muralidharan and M. Dutt, submitted.