Department of Chemistry
Yumin Li

Office:  SZ 507
Phone: (252) 328-9763

Yumin Li
Associate Professor, Computational Chemistry

Postdoctoral Fellow, Purdue University (1998-2003)
JSPS (Japan Society for the Promotion of Science) Postdoctoral Fellow, Institute for Molecular Science, Okazaki, Japan (1995-1997)
Research Scientist, State Key Lab for Drug Research, Shanghai Institute of Materia Medica, Shanghai, China (1994-1995)
Ph.D., Nanjing University of Science and Technology, China (1994)

Research Overview

Dr. Yumin Li's research interests focus on chemically and biochemically important systems.

Knowledge of the mechanism of protein-protein and protein-ligand interactions is significantly important, which serves as the basis of structure-based drug research. To investigate protein-protein interaction and protein-ligand interactions, the classical mechanics based molecular dynamics simulations are carried out on the interesting systems using highly efficient multiple nodes and multi-processors computer cluster.

Another research interest is understanding the photochemical reaction mechanism of atmospherically important species such as NxOy.  Such investigations will definitely help to understand the atmospheric O3 depletion process. Quantum mechanism based high level ab initio methods, mainly multi-reference configuration methods (CASSCF and MRCI), are used to study the excited state of atmospherically important species.


  1. Li, Y.;Carroll, J.;Simpkins, B.;Ravindranathan, D.;* Boyd, C. M.;* Huo, S. Computational and experimental study on selective sp2/sp3 or vinylic/aryl carbon–hydrogen bond activation by platinum(II): Geometries and relative stability of isomeric cycloplatinated compounds. Organometallics, (2015), 34, 3303-3313
  2. Simpkins, B.*;Donohue, M. P.;Li, Y.  Molecular Dynamic Studies on the Impact of Mutations on the Structure, Stability, and N-terminal Orientation of Annexin A1: Implications for Membrane Aggregation. Proteins: Structure, Function, and Bioinformatics (2014), 82:3327–3334. 
  3. Donohue, M. P.;Bartolotti, L.;Li, Y. The N-terminal of Annexin A1 as a secondary membrane binding site: A molecular dynamics study. Proteins: Structure, Function, and Bioinformatics (2014), 82:2936–2942. 
  4. Carroll, J., Gagnier, J. P., Garner, A. W., Moots, J. G., Pike, R. D., Li, Y., Huo, S. (2013).  Reaction of N -isopropyl- N -phenyl-2,2′-bipyridin-6-amine with K2PtCl4: Selective C-H bond activation, C-N bond cleavage, and selective acylation.  Organometallics, 32 (17), 4828-4836.
  5. Huo, S., Harris, C. F., Vezzu, D. A.K., Gagnier, J. P., Smith, M. E., Pike, R. D., Li, Y. (2013).  Novel phosphorescent tetradentate bis-cyclometalated C^C*N^N-coordinated platinum complexes: Structure, photophysics, and a synthetic adventure.  Polyhedron, 52, 1030-1040.  
  6. Skowronsky, R., Schroeter, M., Baxley, T., Li, Y., Chalovich, J., Spuches, A. M. (2013).  Thermodynamics and molecular dynamics simulations of calcium binding to the regulatory site of human cardiac troponin C: Evidence for communication with the structural calcium binding sites.  Journal of Biological Inorganic Chemistry, 18 (1), 49-58.  
  7. Varughese, J. & Li, Y. (2011).  Molecular Dynamics and Docking Studies on Cardiac Troponin C.  Journal of Biomolecular Structure & Dynamics, 29 (1), 123-135.  
  8. Varughese, J. F., Baxley, T., Chalovich, J. M., & Li, Y. (2011).  A Computational and Experimental Approach To Investigate Bepridil Binding with Cardiac Troponin.  Journal of Physical Chemistry, 115 (10), 2391-2400.  
  9. Varughese, J., Chalovich, J., & Li, Y. (2010).  Molecular Dynamics Studies on Troponin (TnI-TnT-TnC) Complexes:.  Journal of Biomolecular Structure & Dynamics, 28 (2), 133-288.  
  10. Vezzu, D., Deaton, J., Shayeghi, M., Li, Y., & Huo, S. (2009).  Acridinone/Amine(Carbazole)-Based Bipolar Molecules: Efficient Hosts for Fluorescent and Phosphorescent Emitters.  Organic Letters.  
  11. Whitlow, J. L., Varughese, J. F., Zhou, Z., Bartolotti, L. J., & Li, Y. (2009).  Computational screening and design of S100B ligand to block S100B-p53 interaction Journal of Molecular Graphics and Modelling.  Journal of Molecular Graphics and Modelling, 27 (8), 969-977.  
  12. Zhou, Z. & Li, Y. (2009).  Molecular dynamics simulation of S100B protein to explore ligand blockage of the interaction with p53 protein.  Journal of Computational Chemistry.
  13. Li, Y. (2009).  CCSD(T) and MRCI Studies on the Ground and Excited States of BrOClO and ClOBrO.  International Journal of Quantum Chemistry, 109 (3), 516-525.  
  14. Shesham, R. D., Bartolotti, L. J., & Li, Y. (2008).  Molecular Dynamics Simulation Studies on Ca2+-induced Conformational Changes of Annexin I.  Protein Engineering Design and Selection, 21 (2), 115-120.   Cover Article.
  15. Li, Y. (2007).  MCSCF and MRCI Studies on the Excited States of Weakly Bonded NO2 Dimer (N2O4).  Journal of Chemical Physics, The, 127 (20), 204502.  
  16. Li, Y. & Vo, C. K. (2006).  Multireference configuration interaction studies on the ground and excited states of N2O2: The potential energy curves of N2O2 along N-N distance.  Journal of Chemical Physics, The, 125 (9), 094303.  
  17. Li, Y. & Vo, C. K. (2006).  Theoretical studies on the electronic states of BrOOCl.  Chemical Physics Letters, 425 (4-6), 191-195.  
  18. Li, Y. & Vo, C. K. (2006).  Computational studies on the ground and excited states of BrOOBr.  Journal of Chemical Physics, The, 124 (20), 204309.  
  19. Li, Y. & Francisco, J. S. (2005).  An Ab Initio Molecular Orbital Study of the Mechanism for the Decomposition of Peroxyacetyl Nitrate (PAN) and the Role of Water as Catalysis.  Journal of the American Chemical Society, 127 (34), 12144-12146.  
  20. Li, Y., Zhou, Z., & Post, C. B. (2005).  Computational Studies on an Antiviral Compound Dissociation Pathway from Buried Hydrophobic Pocket of Human Rhinovirus 14 (HRV14): Implications for antiviral design.  Proceedings of the National Academy of Sciences, 102 (21), 7529-7534.  
  21. Ju, X., Li, Y., & Xiao, H. (2005).  Theoretical studies on the heat of formations and interactions among the difluoroamine Groups in Polydifluoroaminocubanes.  Journal of Physical Chemistry Part A, The, 109 (5), 934-938.  
  22. Francisco, J. S. & Li, Y. (2004).  Ab initio study of the electronic spectrum of peroxyacetyl nitrate.  Journal of Chemical Physics, The, 121 (13), 6298-6301.