Modern computational chemistry approaches have been increasingly used for obtaining molecular understanding of biological systems and the design of novel treatments for a variety of diseases. With the phenomenal advances in computational methods and hardware in the last decade, large systems and long timescale phenomena can be investigated now. However, there are still many scientific disciplines that have not benefited from these advances and ideas waiting to be integrated in the broad set of computational chemistry approaches. Modern computational chemistry and chemical biology approaches are not only relevant for human health but also for the current grand challenges of climate change and alternative energy production.
The long-term research interest of our group is to combine theory, computation, and experiments to develop quantitative models of biological phenomena relevant for health and energy. The answers to the questions raised in the figure would entail development of platforms for integrating novel evolution-based methods for understanding protein function, elucidating mechanistic insights to regulate plant growth and development in context of global climate change, and understanding complex manipulation of signaling networks in both plants and humans by small molecules.