Abstract

Engineering pathways across biological barriers is entering a new era with the rapid advancement of computational resources. My research group focuses on developing multi-scale simulation methods to elucidate the interfacial phenomena associated with biological barriers that play a role in life-threatening diseases, such as Alzheimer’s, cancer, and chronic infections. Our goal is to influence this experimentally-dominated research field by providing mechanistic, structural, and molecular insights into the barrier functions that were computationally unattainable prior to our work. In past few years, we have made breakthroughs in three research domains: elucidated the molecular architecture of the blood-brain barrier and developed strategies to enhance the barrier’s permeability for treatment of the neurodegenerative diseases; developed telodendrimer-based nanocarriers for efficient delivery of approved anticancer drugs for treatment of solid tumors; and designed an online computational platform to screen libraries of small molecules for their permeability across bacterial membranes, and determine their use as antibiotics for treatment of chronic infections. All three research domains have ties with experimental groups to ensure the validity of our research findings. In my talk, I will elaborate on our computational methods, present the key results, and provide a perspective on the long-term research goals of the group.