University of Vermont

The College of Arts and Sciences

Department of Chemistry

UVM Chemistry Research: Adam Whalley

Jianing Li

Jianing Li

Jianing Li, Ph.D., Assistant Professor of Chemistry

  • M.A., Columbia University, NY, NY, 2007
  • Ph.D., Columbia University, NY, NY, 2011
  • postdoctoral fellowship, University of Chicago, Chicago, IL, 2011-2014
  • Assistant Professor of Chemistry, University of Vermont, 2014
  • Curriculum vitae
Area of expertise

theoretical and computational chemistry, multiscale modeling, protein structure & mechanism

Contact Information


Phone: (802) 656-0251

Office: Cook Rm A223


Research in my group focuses on the innovation of theoretical and computational methods to understand complex chemical and biological systems with biomedical and material applications.

Deciphering sugar codes. Besides nucleotides and amino acids, sugars are considered "the third alphabet of life". With multiscale models and simulations, we try to understand the physical and chemical basis of how lection proteins recognize sugar codes. Knowledge obtained from this research could be applied to accelerate the development of medical solutions to treat viral infections and cancers.

Jianing Li graphic

Reactivity predictions of glycosidases. Essential for all organisms, glycosidases are powerful enzymes to hydrolyze sugar polymers. Glycosidase enzymes are not only important therapeutic targets in our fight against many diseases, but also crucial catalysts for the food, textile, and paper industries as well as the emerging field of biofuel production. Based on hybrid quantum mechanics/molecular mechanics and induced-fit docking, this novel approach towards explaining and predicting glycosidase reactivity has potential applica-tions to guide the search for anti diabetic drugs and to advance protein engineering for chemoenzymatic reactions and biofuel production.

Jianing Li graphic

Adaptive resolution assembly. By aiming to construct a fundamentally new approach to predict large bio-assemblies with various modules, we try to explore different possibilities to combine coarse-graining approaches, protein modeling technology, and high-performance computing to predict bio-assembly structures, with potential applications in drug discovery and biomaterials design.

Selected Publications

Ziemba, B. P.; Li, J.; Landgraf, K. E.; Knight, J. D.; Voth, G. A.; Falke, J. J. "Single molecule studies reveal a hidden key step in the activation mechanism of membrane-bound Protein Kinase C alpha." Biochemistry 2014, 53, 1697.

Li, J.; Jonsson, A. L.; Beuming, T.; Shelley, J. C.; Voth, G. A. "Ligand-dependent activation and deactivation of a G protein-coupled receptor." J. Am. Chem. Soc. 2013, 135, 8749.

Bruns, C. J.; Li, J.; Frasconi, M.; Schneebeli, S. T.; Iehl, J.; Jacquot de Rouville, H.; Stupp, S.; Voth, G. A.; Stoddart, J. F. "An electrochemically and thermally switchable donor-acceptor [c2] daisy chain rotaxane" Angew. Chem. Int. Ed. 2013, 53, 1953.

Li, J.; Schneebeli, S. T.; Bylund, J.; Farid, R.; Friesner, R. A. "IDSite: An accurate approach to predict P450-mediated drug metabolism." J. Chem. Theory Comput. 2011, 7, 3829.

Li, J.; Abel, R.; Zhu, K.; Cao, Y.; Zhao, S. W.; Friesner, R. A. "VSGB 2.0: A next generation energy model for high resolution protein structural modeling." Proteins 2011, 79, 2794.

Zhao, S. W.; Zhu, K.; Li, J.; Friesner, R. A. "Progress in super long loop prediction." Proteins 2011, 79, 2920. Bochevarov, A.; Li, J.; Song, W.; Friesner, R. A.; Lippard, S. J. "Insights into the different dioxygen activation pathways of methane and toluene monooxygenase hydroxylases." J. Am. Chem. Soc. 2011, 133, 7384.

Last modified January 18 2015 01:04 PM