Computational Hybrid Soft Materials Laboratory

Bio-Inspired Cell Membranes

Cell membranes are dynamic, adaptive, stimuli-responsive soft materials that separate the cytosol from the extracellular environment, and participate in vital functions, for example intracellular and extracellular traffic, sensing and cell signaling. In addition to molecular-scale interactions between the nanoscopic elements, the structure, dynamics and function of cell membranes is dictated by hydrodynamic interactions that are predominant at the mesoscopic length scales. The complex interplay between these key forces determines the structure of the membrane, and its responses to changes in the external environment. Models of cell membranes can provide fundamental insight on the role of key lipids and proteins on morphological formations or functions, for example domain and raft formation, binding of ions or macromolecular entities such as proteins and carbohydrates, or endocyotosis. Such a reduced model of the cell membrane can be used to address a diverse set of challenges in targeted drug delivery or biotherapeutics, cancer therapy and sensing.

Hybrid Soft Materials Design

Soft materials are mesoscopic supramolecular structures assembled from the self-organization of nanoscopic building blocks such as lipid and protein molecules whose predominant behavior occurs at room temperature. The functional integration of multiple nanoscopic components, by harnessing kinetics and thermodynamics, can yield hybrid soft materials with specific structure-function properties. The structure-function properties are dictated by the multi-scale dynamic coupling of the interactions between the molecular species and the statistical thermodynamics of the system. Applications in biomedicine can dictate the properties and the nanoscopic components. This approach can be used to design shape-tunable hairy vesicles encompassing phospholipids and hairy lipids, and hybrid hard-soft aggregates composed of hairy nanoparticles (the hairs can include multi-block copolymers).

Interfacial Adsorption in Medicine, Sustainability and Energy

Interfacial adsorption phenomena are encountered in a multitude of applications in medicine, sustainability and energy. The adsorption process is dictated by the chemistry of the adsorbant and adsorbate along with the collective dynamics of the system. Some problems of interest in this area encompass the interfacial adsorption of macromolecules onto soft interfaces such as membranes and vesicles, metal ion chelation by pH responsive polymers for water purification and water adsorption onto metallic surfaces for photocatalysis.

Computational Science

Computational investigations of multi-scale phenomena in bio-inspired, soft material and interfacial systems requires the development and use of novel models, methodologies and characterization tools. All our tools are developed in house by a group of talented undergraduate and graduate students.