Authors: Z. Shreif, P. Ortoleva
Affilation: Indiana University, United States
Pages: 741 - 744
Keywords: nanomedicine, nanocapsules, drug delivery, computer-aided design
A methodology for the computer-aided design of nanocapsules for the targeted delivery of therapeutic agents is presented. Previous models are macroscopic and, therefore, do not take into consideration atomistic effects and, furthermore, require recalibration with each new application. An all-atom multiscale approach has been developed recently for simulating the migration and structural transitions of nanoparticles and other nanoscale phenomena, and is applied here. This formulation allows for the use of an interatomic force field, making the approach universal, avoiding recalibration with each new application. This computational method preserves key atomic-scale behaviors needed to make predictions of interactions of functionalized nanocapsules with cell surface receptors, drug, siRNA, gene, or other payload. A variety of variables with distinct character are introduced to enable a multiscale analysis of a complex system. Key parameters which minimize the need for calibration are also identified. The final result is an equation governing the rate of stochastic payload release and structural changes and migration accompanying it. A novel “salt shaker” effect that underlies fluctuation-enhancement of payload delivery is presented. Prospects for computer-aided design of nanocapsule delivery system are discussed.