This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).
Engineering versatile drug delivery vehicles that enable simultaneous delivery of several agents is a key challenge in medicine. Liposomes would gain significant stability and functional capacity from having a solid core, tethered to the bilayer by strong linkers. Nevertheless, designing and constructing such complex nanoparticles remains an open question. To achieve this goal, we present a multidisciplinary multi-site strategy that transforms conventional laboratory-centered synthesis into cyber-based nano-design. Its three key components are: (1) a multiscale modeling hierarchy bridging the divide between molecules and physical meso-structure; (2) novel design- and parameter-optimization algorithms that exploit autonomous data exchange and learning over a distributed grid; and (3) a feedback system, in which simulations guide syntheses of improved nanoconstructs, while in vitro characterizations validate and improve their corresponding in silico representations. We are establishing a virtual organization that links four institutions (UC Davis, Colorado School of Mines, Carnegie Mellon, and Virginia Tech) to maximally exploit our joint expertise across a broad spectrum of disciplines. This cyber-infrastructure enables our transformative approach to the rational computer-aided design of functional nanoconstructs. All partners will regularly exchange group members to both share knowledge and acquire training outside their disciplines. We will hold frequent virtual meetings and annual team conferences with a final conference including outside partners.
This research will develop novel nanoparticles as more efficient drug delivery carriers. At the same time, the cyber framework being developing will serve as a model for developing a real-time, virtual network that links computational and experimental science. For instance, this research shows how software can facilitate new computing infrastructures and how the synergy of a fresh, diverse team can be harnessed to span the divide between computational and experimental research in engineering and science. A web-based data repository will serve as a communication hub among the partners to allow instant access to all tools and findings. After validation, these methods will be made available to the scientific community at large by using the same hub. Incorporating this research into our courses taught at our local universities will inform future computational scientists and experimentalists how a highly interactive collaboration accelerates discovery and innovation.
