Jing Li

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

Jing Li

Dr. Li's general research and teaching interests include computational chemistry/biology and computer-aided drug design.

Research Interests

One of my research interests is to understand the sequence-structure-dynamics-function relationship of biomolecules, especially the ion channels and receptors with great physiological and biomedical significance.

My group is developing a computational framework to study the molecular mechanism of disease-associated mutations or post-translational modifications such as glycosylation. We are developing a machine-learning-based method for integrating human disorder-related genomic data, protein evolutionary information, structure and dynamics data to predict disease-associated variants.


Dr. Jing Li received multidisciplinary training throughout his career, making me a unique researcher that is able to develop innovative approaches to tackle complex and critical biomedical and pharmacological questions. Starting in graduate school at the University of Illinois at Urbana-Champaign, he received broad training in computational biology/chemistry, biophysics and biochemistry, and developed a path to study the molecular mechanism of key drug targets. For over fifteen years, he has studied a variety of proteins by using state-of-the-art computational approaches and have contributed to the development of molecular dynamics (MD) simulation methods. During his postdoctoral research with Prof. Benoit Roux at the University of Chicago, he has pioneered applying conformational free energy calculations to the molecular mechanism of activation and slow inactivation in voltage-gated potassium channels. his research has led to several discoveries that have significantly advanced the understanding of C-type inactivation at the atomic level and brought a number of important publications in Science Advances, Nature Communication, and PNAS.

After Dr. Li became an independent investigator at the University of Mississippi in 2020, his group extended the research to voltage-gated sodium/calcium channels and neurotransmitter receptors. In this short period, his group has been developing a framework incorporating MD simulation, bioinformatics tools, and machine learning methods towards understanding the molecular mechanism of the dysfunctions of ion channels leading to disease.


Rohaim, A., B. Vermeulen, Jing Li, F. Kümmerer, F. Napoli, L. Blachowicz, J. Medeiros-Silva, B. Roux, and M. Weingarth. Nature Communications.1574. (2022).

Computational study of non-conductive selectivity filter conformations and C-type inactivation in a voltage-dependent potassium channel. Jing Li, Rong Shen, Ahmed Rohaim, Ramon Mendoza Uriarte, Mikolai Fajer, Eduardo Perozo, Benoît Roux. Journal of General Physiology. 153(9):e202112875. (2021).

Mechanism of C-type inactivation in the hERG potassium channel. Jing Li, Rong Shen, Barat Reddy, Eduardo Perozo, Benoît Roux. Science Advances. 7 : eabd6203. (2021).

Chemical substitutions in the selectivity filter of potassium channels do not rule out constricted-like conformations for C-type inactivation. Jing Li, Jared Ostmeyer, Eliot Boulanger, Huan Rui, Eduardo Perozo, Benoît Roux. PNAS. 114(42):11145-11150. (2017).

Transient formation of water-conducting state in membrane transporters. Jing Li, Saher A. Shaikh, Giray Enkavi, Po-Chao Wen, Zhijian Huang, and Emad Tajkhorshid. PNAS. 110: 7696-7701. (2013).


Ph.D. Biophysics & Computnl Biology, University of Illinois-Urbana Campus (2014)