(6fv) Accelerating Discovery of Advanced Materials through Simulation

Discovery of materials with desired properties and development of new processes involving these materials are essential to our efforts to meet a variety of health, environmental and energy challenges. Simulations accelerate materials discovery and process development by deciphering how the materials properties depend on molecular structure, providing molecular-level principles to guide experimental designs, and screening large databases to search for optimal structures. My PhD and postdoctoral research exemplify how simulations can be used to discover materials and understand processes.

My PhD research at the University of Washington showed how simulations could be used to drive the development of zwitterionic anti-biofouling materials. We investigated (1) why zwitterionic materials resist biofouling differently from polyethylene glycol, and (2) hydration, protein interaction, ion interaction, and self-association of zwitterionic materials using quantum mechanical calculations, atomistic molecular dynamics simulations, free energy perturbation and well-tempered metadynamics simulations. This work elucidated the mechanisms by which zwitterionic materials resist biofouling and helped explain how properties of zwitterionic materials depend on their molecular structure. We also developed a systematic approach to computationally design new zwitterionic anti-biofouling materials. One zwitterionic material designed using this approach was verified by experiments to be able to resist biofouling in blood.

My postdoctoral research at North Carolina State University shows how simulations can be used to help understand and predict toxicity of nanoparticles. When nanoparticles are immersed in the human body, a corona of proteins forms around them. The composition of the protein corona determines how the nanoparticles interact with the biological environment. One key step in the formation of the corona is the competitive adsorption of multiple protein species on the nanoparticle surface. To better understand this process, we investigated the adsorption of a variety of proteins and their mixtures on gold nanoparticles with different radii. We: (1) developed a model that can describe protein-protein and protein-nanoparticle interactions by coarse-graining results of atomistic simulations, and (2) investigated the competitive adsorption of multiple types of proteins on gold nanoparticles with different radii using discontinuous molecular dynamics simulations. This work helps us to understand how the corona composition depends on the nanoparticle size and the physicochemical properties of proteins.

My future research group will focus on discovering advanced materials and developing processes that can help us face critical health, energy and environment challenges. We propose to computationally design: (1) amyloid-forming peptides for catalysts, (2) peptide nucleic acid-peptide conjugates for DNA sensors; and (3) zwitterionic moieties for Li⁺ batteries and solar cells.