Assistant Professor – Theoretical and Computational Chemistry

Research and/or Creative Works

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).


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

Areas of Expertise and/or Research

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


  • M.A., Columbia University, NY, NY, 2007
  • Ph.D., Columbia University, NY, NY, 2011
  • Postdoctoral fellowship, University of Chicago, Chicago, IL, 2011-2014


  • (802) 656-0251
Office Location:

Discovery W309