New and sustainable energy and environmental solutions, heavily rely on the development of catalysts that can facilitate difficult chemical reactions. Enzymes are proteins that are Nature’s catalysts and have evolved to catalyze some of the most energy-demanding reactions in nature. Their evolutionary advantage has allowed them to employ mechanisms that are much more efficient and inexpensive than current industrial processes. Because of this, understanding how enzymes work is critical in developing better catalytic processes. However, many aspects of enzyme’s operations prevent them from being used as industrial catalysts, necessitating the development of more robust synthetic catalysts. These catalysts may utilize some of the enzymatic design principles while improving performance and stability. The work presented will focus on studies on mechanisms of molecular catalysts and enzymes using computational chemistry tools, demonstrating how different aspects of the complexity imposed by the environment, whether it is the ligands and solvent in a molecular catalyst or the protein scaffold in an enzyme, can be studied at various time and length scales using a range of computational methodologies, firmly grounded in experimental validation.
Dr. Bojana Ginovska has been a research scientist at Pacific Northwest National Laboratory since 2009. She obtained her MS in Scientific Computation in 2007 and PhD in Material Science in 2023 from Washington State University. She is a Team Lead for Physical Biosciences in the Catalysis Science Group in the Physical Sciences Division. She is also a co-PI on DOE BES-funded projects in Catalysis, Physical Biosciences, and Materials science, as well as an NIH project on enamel formation. Her research focuses on computational studies of enzymatic reactions and homogeneous and bioinspired catalysts for energy applications. She also works on development and characterization of materials for H2 storage and protein-induced biomineralization processes. She is an expert in QM, QM/MM, and MD simulations. She has published over 50 peer-reviewed articles, including publications in Science, JACS, and Angewandte Chemie, and 2 book chapters.