Biomolecular Interactions

The Shell group uses molecular simulations and statistical mechanics to investigate coupled folding, self-assembly, and self-organization processes in peptides and small proteins. Recent projects in this area are aimed at understanding the thermodynamic balance underlying peptide sequences with high-fidelity self-assembly, the physiochemical interactions governing nanotube-forming synthetic peptides, and the design of peptide-polymer conjugates that functionalize therapeutic soft nanoparticles.

The Han group uses advanced magnetic resonance approaches to elucidate the structure and dynamics of lipid membranes and membrane proteins to elucidate their functional properties and key biomolecular interactions. Subjects of interest include protein interactions and aggregation, as well as lipid membrane interactions with biological constituents for biomedical objectives. In collaboration, Han and O’Malley collaborate to apply novel biophysical approaches to the characterization of medically-relevant membrane proteins for rational drug design and targeting.

Professor Israelachvili’s group uses the Surface Forces Apparatus to directly measure the forces between biological macromolecules (lipids, proteins, biopolymers, ligands and their receptors) and biomaterials, biomembranes and biosurfaces. The aim of these studies is to gain insight into the fundamental chemical and physical interactions in complex systems that have technological applications for creating biocompatible surfaces, developing new types of structured materials and soft biomaterials, and for medical diagnoses or treatments.

The Shell and Leal groups collaborate to understand the chemical, mechanical, geometric, and size-dependent effects on the ability of therapeutic nanoparticles as drug delivery agents that translocate across cell membranes. Molecular-scale simulations and continuum-theoretic models are being tightly integrated with both in vitro and in vivo experiments.