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).
T. Trinh, C. Liao, V. Toader, M. Barłóg, H. S. Bazzi, J. Li, H. F. Sleiman. "DNA-Imprinted Polymer Nanoparticles with Monodispersity and Prescribed DNA-Strand Patterns" Nature Chem. 2017, In Press.
C. Liao, X. Zhao, M. Brewer, V. May, J. Li. "Conformational Transitions of the Pituitary Adenylate Cyclase-Activating Polypeptide Receptor, a Human Class B GPCR" Scientific Reports 2017, 7, 5427.
K. E. Murphy, J. Bocanegra, X. Liu, K. Chau, P. Lee, J. Li, S. T. Schneebeli. "Precise Through Space Control of an Abiotic Electrophilic Aromatic Substitution Reaction" Nature Commun. 2017, 8, 14840.
C. Liao, X. Zhao, J. Liu, S. T. Schneebeli, J. C. Shelley, J. Li. “Capturing the Multiscale Dynamics of Membrane Protein Complexes with All-Atom, Mixed-Resolution, and Coarse-Grained Models” Phys. Chem. Chem. Phys. 2017, 19, 9181–9188.
M. Y. Shelley, M. E Selvan, J. Zhao, V. Babin, C. Liao, J. Li, J. C. Shelley. "A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution" J. Chem. Theory Comput. 2017, 13, 3881–3897.
Z. Zhang, S. Subramaniam, J. Kale, C. Liao, B. Huang, H. Brahmbhatt, S. G. F. Condon, S. M. Lapolla, F. A. Hays, J. Ding, F. He, X. C. Zhang, J. Li, A. Senes, D. W. Andrews, J. Lin. "BH3‐in‐groove Dimerization Initiates and Helix 9 Dimerization Expands Bax Pore Assembly in Membranes" EMBO J. 2016, 35 208–236.
C. Liao, Z. Zhang, J. Kale, D. W. Andrews, J. Lin, J. Li. "Conformational Heterogeneity of Bax Helix 9 Dimer for Apoptotic Pore Formation" Scientific Reports 2016, 6, 29502.
X. Liu, Z. J. Weinert, M. Sharafi, C. Liao, J. Li, S. T. Schneebeli. “Regulating Molecular Recognition with C-Shaped Strips Attained by Chirality-Assisted Synthesis” Angew. Chem. Int. Ed. 2015, 54, 12772–12776. Inside Cover.
C. Liao, M. E. Selvan, J. Zhao, J. Slimovitch, S. T. Schneebeli, M. Shelley, J. Shelley, J. Li. “Melittin Aggregation in Aqueous Solutions: Insight from Molecular Dynamics Simulations” J. Phys. Chem. B 2015, 119, 10390–10398.
Awards and Recognition
- 2017 Committee for Professional Opportunities for Women Travel Award from Biophysical Society
- 2016 Top 10 Reviewers of Physical Chemistry Chemical Physics
- 2013 Outstanding Young Researcher Award at the Computational Biophysics to Systems Biology Workshop
Associations and Affiliations
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, The University of Chicago, Chicago, IL, 2011–2014
- (802) 656-0251
Discovery Hall W309
Chem 165 — Introductory Physical Chemistry (Fall 2017)
Chem 167 — Preparation for Physical Chemistry (Fall 2014, 2015, and Spring 2017)
Chem 260 — Advanced Physical Chemistry (Spring 2016, 2017)
Chem 160 — Quantum Chemistry (Fall 2014, 2015)
Chem 268 — Advanced Topics in Physical Chemistry: Computational Chemistry (Spring 2015, 2016)