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Zhongyue (John) Yang

Computational Chemical Biology and Structural Biology

John Yang, Chemistry

My research group is broadly interested in integrating first-principles computation, molecular simulation, and data-driven modeling to develop computational platforms that automatically evaluate, understand, and design functional biomolecules for catalytic and biomedical applications. Biomolecules serve as the building blocks for all life processes and the cornerstones for modern catalytic and pharmaceutical industry. The insights into their interactions and chemical transformations are essential for developing new drugs, biocatalysts, and therapeutic strategies. Enabled by the rapid evolution of computing power and data science algorithms, simulating the structure, dynamics, and chemical functions of biomolecules are now faster and more accurate than ever before. This grants us a special opportunity to innovate the high-throughput computational protocols to accelerate design and discovery of functional biomolecules. Specifically, our research missions involve:

  1. Develop new first-principles simulation protocols to rationally design protein mutants for enhancing the rate or selectivity for enzyme catalysis and peptide machine.
  2. Develop new machine learning models to efficiently predict protein mutational hotspots for functional enhancement.
  3. Develop an automatic high-throughput computational workflow to design biomolecules for catalytic, pharmaceutical, energy, and environmental applications.

Contact me for more information about my research and for opportunities in my lab.