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Yuemin Liu, Ph.D.

Adjunct Faculty/Research Scientist

Montgomery Hall, Room 125
P.O. Box 43700
Lafayette LA 70504


  • B.Sc. (Analytical Chemistry), Shanxi University, Taiyuan, PR China
  • M.Sc. (Radiopharmaceutical Chemistry), China Institute of Atomic Energy, Beijing, PR China.
  • Ph.D. (Computational Chemistry), University of Toledo, Toledo, OH 43606, 2005

Professional Experience:

  • Adjunct Faculty/ Research Scientist: Department of chemistry, University of Louisiana at Lafayette, LA. (2009 – Present)
  • Research Associate: Department of Chemistry, Loyola University Chicago, IL. (2007 – 2008)
  • Postdoctoral Research Associate: Department of Biomedical Engineering, University of Alabama at Birmingham, AL. (2006 – 2007)

Research Interests:

  • Mixed quantum mechanics/molecular mechanics QM/MM simulation allows more realistic description of non-bonded interactions between ligand/drug molecules and targeted biomolecules. We are focusing on the addressing the interaction energy between drug molecule and active site using high level quantum mechanics methods, which lead to insights in molecular design for drug development. We are applying the QM/MM computations to decipher catalytic mechanisms of a variety of enzyme and transitional metal complexes.
  • Our second area involves high level quantum mechanics normal mode analysis study of Raman spectroscopy of explosives based on SERS nanotechnology. We are aiming at the roles of charge transfer and bonds in the Raman scattering enhancement.
  • We are very interested in molecular dynamic simulations of protein-protein interaction and biological effects of glycosylation on membrane integrin family.
  • We can offer trainings including visualizing structures from available database, building reaction pathways, and basic linux shell script, and research philosophy.

Representative Publications:

  • Yuemin Liu, Yucheng Liu, Siva Murru, Nianfeng Tzeng, Radhey S. Srivastava. Quantum Mechanics Study of Repulsive π-π Interaction and Flexibility of Phenyl Moiety in the Iron Azodioxide Complex. 1097 (2015) 226–230.
  • Yuemin Liu, Thomas Junk, Yucheng Liu, Nianfeng. Tzeng and Richard Perkins. Benchmarking Quantum Mechanical Calculations with Experimental NMR Chemical Shifts of 2-HADNT. Journal of Molecular Structure. 1086 (2015) 43-48.
  • Yuemin Liu, Yucheng Liu, August A. Gallo, Katherine D. Knierim, Eric R. Taylor, Nianfeng Tzeng. Performances of DFT methods implemented in G09 for simulations of dispersion-dominated CH-π Interaction in ligand–protein complex: A case study with glycerol-GDH. Journal of Molecular Structure. 1084 (2015) 223-228.
  • Yuemin Liu, August A. Gallo, Jan Florian, Wu Xu, and Rakesh Bajpai. CH···π Interactions Do Not Contribute to Hydrogen Transfer Catalysis by Glycerol Dehydratase. J. Phys. Chem. ((2011) 115(41); 11162-11166.
  • Yuemin Liu, August A. Gallo, Rakesh K. Bajpai, Andrei Chistoserdov, Andrew T. Nelson, Leah N. Segura and Wu Xu. The diversity and molecular modeling analysis of B12-dependent and B12-independent glycerol dehydratases. Int. J. Bioinformatics Research and Applications. (2010) 6(5), 484-507.
  • Yuemin Liu, August A. Gallo, Jan Florian, Yen-Shan Liu, Sandeep Mora and Wu Xu. QM/MM (ONIOM) Study of Glycerol Binding and Hydrogen Abstraction by the Coenzyme B12-Independent Dehydratase. J. Phys. Chem. (2010) 114(16); 5497-5502.
  • Yuemin Liu, Di Pan Susan L. Bellis, Yuhua Song. Effect of Glycosylation and Variant Sialylation on β1 Integrin Structure and Function: A Molecular Dynamics Study. Proteins: Structure, Function, Bioinformatics. 73: 989-1000 (2008).
  • Hyung June Woo, Yuemin Liu, and Rui Sousa. Molecular Dynamics Study of Energetics of Translocation in a Model T7 RNA polymerase Elongation Complex during Transcription. Proteins: Structure, Function, Bioinformatics. 73(4): 1021-1036 (2008).
  • Yuemin Liu, Megan Scolari, Wonpil Im, and Hyung June Woo. Protein-Protein Interactions in Myosin-Actin Binding and Structural Effects of R405Q Mutation: A Molecular Dynamics Study. Proteins: Structure, Function, Bioinformatics. 64:156-166 (2006).
  • Yuemin Liu, and Xiche Hu. Molecular Determinants for Binding of Ammonium Ions in the Ammonia Transporter AmtB – A Quantum Chemical Analysis. J. Phys. Chem. (2006) 110(4); 1375-1381.
  • Yuemin Liu. Development of labeled Somatostatin and its analogs for diagnosis and treatment of endocrine tumor. J. Radioanalytical and Nuclear Chemistry. 206, 17-27 (1996).