School of Pharmacy
The University of Mississippi

Dr. Jing Li

Posted on: July 7th, 2020 by wltarpy
Assistant Professor of Medicinal Chemistry and Research Assistant Professor in the Research Institute of Pharmaceutical Sciences
Faser Hall 421

Education & Professional Background:

  • Postdoctoral Research Associate, University of Chicago
  • Ph.D., University of Illinois at Urbana-Champaign
  • M.S., Beijing Normal University
  • B.S., Beijing Normal University


  • Assistant Professor of Medicinal Chemistry
  • Research Assistant Professor in the Research Institute of Pharmaceutical Sciences

Career Highlights:

Jing Li received Bachelor in Chemistry and Master in Biochemistry from Beijing Normal University. He attained his Ph.D. in Biophysics and Computational Biology at the University of Illinois at Urbana-Champaign under the supervision of Prof. Emad Tajkhorshid, and addressed a series of important questions on the molecular mechanism of membrane transporters by developing and applying molecular dynamics simulation approach. During his postdoctoral research working with Prof. Benoit Roux at the University of Chicago, Jing employed MD simulations and multi-dimensional free energy calculation to investigate the mechanism of C-type (slow) inactivation in potassium channels. It led to several discoveries that have significantly advanced the understanding of C-type inactivation at the atomic level. He began his independent academic career in July 2020, as an Assistant Professor of Medicinal Chemistry in the Department of BioMolecular Sciences at the University of Mississippi School of Pharmacy.


Dr. Jing Li’s research interests are largely directed towards understanding structure-function relationship of biomolecules at the atomic level, the molecular mechanism of the dysfunctions of these biomolecules leading to diseases, and computer-aided drug discovery to treat these diseases. To open an intelligent and efficient route to illuminate the biological mechanisms of diseases in the era of big data, his overarching goal is to bridge the gap between fast-growing fields in computational biology/chemistry, i.e., genome sequencing analysis, computational biophysics, and computer-aided drug design.

Selected Publications:

  • Fang-Yu Lin, Jing Huang, Chetan Rupakheti, Jing Li, Benoît Roux, and Alexander D. MacKerell Jr. Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field. Journal of Chemical Theory and Computation. 16 (5): 3221-3239. (2020).
  • Jing Li, Zhiyu Zhao, Emad Tajkhorshid. Locking Two Rigid-body Bundles in an Outward-Facing Conformation: A General Ion-coupling Mechanism in LeuT-fold Transporters. Scientific Reports. 9:19479. (2019).
  • Shehrazade Jekhmane, João Medeiros-Silva, Jing Li, Felix Kümmerer, Christoph Müller-Hermes, Marc Baldus, Benoit Roux, Markus Weingarth. Shifts in the selectivity filter dynamics cause modal gating in K+ channels. Nature Communication. 10:123. (2019)
  • Jing Li, Jared Ostmeyer, Luis Cuello, Eduardo Perozo, Benoît Roux. Rapid constriction of the selectivity filter underlies C-type inactivation in the KcsA potassium channel. Journal of General Physiology (cover article with commentary). 150(10): 1408-1420. (2018).
  • Jing Li, Jared Ostmeyer, Eliot Boulanger, Huan Rui, Eduardo Perozo, Benoît Roux. Chemical substitutions in the selectivity filter of potassium channels do not rule out constricted-like conformations for C-type inactivation. PNAS. 114(42):11145-11150. (2017).
  • John Lueck, Adam Mackey, Daniel Infield, Jason Galpin, Jing Li, Benoît Roux, Christopher Ahern. Atomic mutagenesis in ion channels with engineered stoichiometry. eLife, 5:e18976. (2016).
  • Jing Li, Po-Chao Wen, Mahmoud Moradi, and Emad Tajkhorshid. Computational characterization of structural dynamics underlying function in active membrane transporters. Current Opinion in Structural Biology, 31:96-105. (2015).
  • Jing Li, Jillian Chekan, Noboru Ishiyama, Cara Gottardi, Mistu Ikura, Deborah Leckband, and Emad Tajkhorshid. Structural determinants of the mechanical stability of alpha-Catenin. Journal of Biological Chemistry, 290: 18890–18903. (2015).
  • Jing Li, Saher A. Shaikh, Giray Enkavi, Po-Chao Wen, Zhijian Huang, and Emad Tajkhorshid. Transient formation of water-conducting state in membrane transporters. PNAS. 110: 7696-7701. (2013).
  • Jing Li, Emad Tajkhorshid. Ion-releasing state of a secondary membrane transporter. Biophysical Journal, 97: L29-L31. (2009).