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 and applications of multiscale modeling to understand complex chemical systems. We aim to elucidate the critical structure-mechanism-function relationships, and provide rational guide to help drug discovery and materials design.

Our current projects include the studies of peptide and protein assemblies, protein-sugar interactions, as well as organic, inorganic and hybrid materials, ranging from microscopic (~angstrom, ~nanosecond) to mesoscopic scales (~millimeter, ~millisecond).

Jianing Li graphic

Multiscale Modeling of Biocomplexes

To achieve their biological functions, proteins often require interactions with the environment and their partners. We are studying how the medically important peptides and proteins interact with other peptides/proteins, lipids, sugars, and small organic molecules at a variety of length and time scales.

Jianing Li graphic

Multiscale Modeling of New Materials

Many organic, inorganic and hybrid materials have intriguing properties and potential applications. To better design and optimize new materials, we are applying robust multiscale methods to model their structures and dynamics, as well as to explore the assembly processes.

Jianing Li graphic

Multiscale Theory and Methodology

We endeavor to access large biological/material complexes and long chemical processes, using new ways of multiscale modeling. One of our key ideas is to adapt the model resolutions based on the needs. For a smooth transition between different resolutions, we are constructing new multiscale theory and methodology.

Selected Publications

Liao, C.; Selvan, M. E.; Zhao, J.; Slimovitch, J. L.; Schneebeli, S. T.; Shelley, M.; Shelley, J.; Li, J. “Melittin aggregation in aqueous solutions: Insight from molecular dynamics simulations.” J. Phys. Chem. B 2015, 119, 10390. (DOI: 10.1021/acs.jpcb.5b03254)

Liu, X.; Weinert, Z. J.; Sharafi, M.; Liao, C.; Li, J.; Schneebeli, S. T. “Regulating Molecular Recognition with C-Shaped Strips Attained by Chirality-Assisted Synthesis.” Angew. Chem. Int. Ed. 2015, ASAP, DOI: 10.1002/anie.201506793.

Last modified September 18 2015 08:33 AM