Yumin Li

  Assistant Professor, Computational Chemistry


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


1994 Ph.D., Nanjing University of Science and Technology, China


  Office: SZ 507  
  Phone: 328-9763  

Research Overview

Dr. Yumin Lis research interests focus on chemical and biochemical important systems.

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

Understanding the photochemical reaction mechanism of atmospheric important species such as NxOy, 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.

Publications of the last five years

  1. Yumin Li, CCSD(T) and MRCI Studies on the Ground and Excited States of BrOClO and ClOBrO, International Journal of Quantum Chemistry, (2008), in press.
  2. Rohini D. Shesham, Libero J. Bartolotti and Yumin Li, Molecular Dynamics Simulation Studies on Ca2+-induced Conformational Changes of Annexin I, Protein Engineering Design & Selection, 21 (2008), 115-120. Cover Article.
  3. Yumin Li, MCSCF and MRCI Studies on the Excited States of Weakly Bonded NO2 Dimer (N2O4), J. Chem. Phys., 127 (2007) 204502.
  4. Yumin Li, Christopher K. Vo, Multireference configuration interaction studies on the ground and excited states of N2O2: The potential energy curves of N2O2 along NN distance, J. Chem. Phys., 125 (2006).
  5. Yumin Li, Christopher K. Vo, Theoretical studies on the electronic states of BrOOCl, Chem. Phys. Lett., 425 (2006) 191.
  6. Yumin Li, Christopher K. Vo, Computational studies on the ground and excited states of BrOOBr, J. Chem. Phys., 124 (2006).
  7. Yumin Li, Zhigang Zhou and Carol B. Post, Computational Studies on an Antiviral Compound Dissociation Pathway from Buried Hydrophobic Pocket of Human Rhinovirus 14 (HRV14): Implications for antiviral design, Proc. Natl. Acad. Sci. U.S.A., 102 (2005) 7529.
  8. Yumin Li and Joseph S. Francisco, An Ab Initio Molecular Orbital Study of the Mechanism for the Decomposition of Peroxyacetyl Nitrate (PAN) and the Role of Water as Catalysis, J. Am. Chem. Soc., 127 (2005) 12144.
  9. Xuehai Ju, Yumin Li and Heming Xiao, Theoretical studies on the heat of formations and interactions among the difluoroamine Groups in Polydifluoroaminocubanes, J. Phys. Chem. A, 109 (2005) 934.
  10. Joseph S. Francisco and Yumin Li, Ab initio study of the electronic spectrum of peroxyacetyl nitrate, J. Chem. Phys., 121 (2004) 6298.
  11. Kick. A. Peterson, Yumin Li, J. S. Francisco, Peng. Zou, Charles. E. Webster, Lisa. M. Perez, Michael. B. Hall and Simon. W. North, The role of triplet states in the long wavelength absorption region of bromine nitrate, J. Chem. Phys., 119 (2003) 7864.
  12. Jaron. C. Hansen, Yumin Li, C. M. Rosado-Reyes, J. S. Francisco, J. J. Szente and M. M. Maricq, Theoretical and experimental investigation of the UV cross section and kinetics of the methyl formate peroxy radical, J. Phys. Chem. A, 107 (2003) 5306.

Yumin Li

Department of Chemistry

East Carolina University

300 Science & Technology Building

Greenville, NC  27858