WE STUDY POLYMERS, PROTEINS, AND THEIR HYBRIDS TO DESIGN THE NEXT GENERATION OF SOFT MATERIALS using molecular dynamics simulations, high throughout computations, and enhanced sampling methods. To sustain materials discovery in the future given the limited resources at our disposal, predictive engineering techniques must be employed to allow for efficient design and optimization of materials. Specific applications that interest us are:

• Engineering polymer membranes for gas separation and water purification: Polymer membranes are widely used for separations due to their energy efficiency and relative ease of production. Using precisely controlled models of polymer membranes, we will describe the effect of membrane chemistries, polymer crosslinking, free volume density, and feed conditions on the membrane’s separation ability.
• Developing Bio-ink for 3D Printing: Materials used for 3D bioprinting are known as ‘bio-ink’, and primarily consist of a mixture of polymers and proteins. A clear understanding of the ordering of polymer-protein conjugates in solution will lead to greater structural control of the final 3D printed object, and we will provide general design guidelines for material selection of bio-inks.
• Designing Polymer-Protein Conjugates for Therapeutics: Polymer-protein conjugates display a host of advantageous properties, as they combine the functionality and structure of proteins, along with the stability and processability of polymers. Using simulations, we will characterize polymer chain conformation when it is conjugated to therapeutically relevant proteins like insulin, to understand polymer length scales over which protein functionality is preserved, for a range of polymer chemistries.