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
Contact Information

Email: Jianing.Li@uvm.edu

Phone: (802) 656-0251

Office: Discovery W309


Areas of expertise

theoretical and computational chemistry, multiscale modeling, protein structure and mechanism, computer-aided drug discovery, new material design


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

1. Conformational Transitions of the Pituitary Adenylate Cyclase-Activating Polypeptide Receptor, a Human Class B GPCR. Chenyi Liao, Xiaochuan Zhao, Matthias Brewer, Victor May, Jianing Li. Scientific Reports, 2017, Accepted.

2. Precise Through Space Control of an Abiotic Electrophilic Aromatic Substitution Reaction. Kyle Murphy, Jessica Bocanegra, Xiaoxi Liu, Katherine Chau, Patrick Lee, Jianing Li, Severin T. Schneebeli. Nature Communications, 2017, 14840. DOI:10.1038/ncomms14840

3. Capturing the multiscale dynamics of membrane protein complexes with all-atom, mixed-resolution, and coarse-grained models. Chenyi Liao, Xiaochuan Zhao, Jiyuan Liu, Severin T. Schneebeli, John C. Shelley, Jianing Li. Physical Chemistry Chemical Physics, 2017, 19, 9181. DOI: 10.1039/C7CP00200A

4. Conformational Heterogeneity of Bax Helix 9 Dimer for Apoptotic Pore Formation. Chenyi Liao, Zhi Zhang, Justin Kale, David W. Andrews, Jialing Lin, Jianing Li. Scientific Reports, 2016, 6, 29502. DOI: 10.1038/srep29502

5. Regulating Molecular Recognition with C-Shaped Strips Attained by Chirality-Assisted Synthesis. Xiaoxi Liu, Zackariah J. Weinert, Mona Sharafi, Chenyi Liao, Jianing Li, Severin T. Schneebeli. Angewandte Chemie International Edition, 2015, 127, 12963. DOI: 10.1002/ange.201506793

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