(6dl) Computational Design of Advanced Materials to Meet Health, Environmental and Energy Challenges

Authors: 
Shao, Q., North Carolina State University

Society is facing health, environmental and energy challenges, including fast disease diagnosis, affordable supply of clean water, and sustainable energy supply and storage. Rational design of advanced materials is essential to meet these challenges. The fast development of computational technologies and simulation methods enables us to study properties inaccessible to experiments, provide molecular-level principles to guide experiments, and perform large-scale screening of molecular structures for desired properties.  

My PhD and postdoctoral research illustrates how computational simulations can be applied in materials design. My PhD work at the University of Washington focused on exploring the differences between zwitterionic and non-ionic materials, and the structure-property relationships of zwitterionic materials. Using quantum mechanical calculations, atomistic simulations and enhanced sampling methods, I have investigated (a) the effects of zwitterionic and non-ionic materials on the structures of chymotrypsin inhibitor 2 and on the association of two hydrophobic sheets, and (b) the hydration, ionic interactions, and self-association of different zwitterionic molecules. My study explained the different effects of zwitterionic and non-ionic materials on bioactivities of proteins, and provided the principles for designing nonspecific protein-resistant zwitterionic materials. A material that I designed computationally was synthesized and tested in my PhD advisor’s group.  

My postdoctoral research at the North Carolina State University focuses on developing computational approaches to predict the toxicity of different types of nanoparticles. The small sizes of nanoparticles enhance their ability to enter the body, and concerns have arisen over their toxicity. The protein corona on nanoparticles serves as the signature of the nanoparticles in biological systems and determines the interactions between nanoparticles and biological systems. My research aims to develop coarse-grained models that can be used to predict protein-nanoparticle interactions, and to answer fundamental questions on nano-bio interactions.  

In my future work, I plan to apply my expertise in computational simulations to develop advanced materials with the aim to address the health, environmental and energy challenges that we face today. I am interested in designing computationally (1) peptide surfaces that resist nonspecific protein adsorption but bind specific proteins for disease diagnosis, (2) zwitterionic porous materials that have high salt-rejection rates and nonfouling properties for desalination, and (3) polymeric electrolytes that have high ionic conductivity for lithium-ion batteries.