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Ming-Ju Huang


 Ming-Ju_sz 1400 J. R. Lynch Street, P.O. Box 17910
Jackson, MS39217-0510



Physical location:
John A. Peoples Science Building
Office: room #506

Tel: (601) 979-3492
Fax: (601) 979-3674



Practicum in College Chemistry Teaching: Laboratory CHEM 750
Physical Chemistry CHEM 341 and CHEM 342
General Chemistry Lab. CHML 141 and CHML 142

Research Interests:

Computer-Aided Drug Design, QSAR, Molecular Similarity: Our research focuses on the development of methods for computer-aided drug design, the application of quantum chemical methods to molecular structure, receptor-ligand binding activity, and QSAR studies with traditional regression and neural network approaches based on calculated molecular properties from quantum mechanical methods. Our ultimate goal for computer-aided drug design is to provide some useful drug candidates for synthetic chemists before they start their synthesis.
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Selected publications (Click here For Full list of Publications)

  1. B Napolion, JD Watts, MJ Huang, FM McFarland, EE McClendon, WL Walters, QL Williams, Accurate theoretical predictions for carbonyl diazide molecules: A coupled-cluster study of the potential energy surface and thermochemical properties, Chemical Physics Letters 559, 18-25, 2013.
  2. MJ Huang, JD Watts, Theoretical study of triatomic silver (Ag3) and its ions with coupled-cluster methods and correlation-consistent basis sets, Physical Chemistry Chemical Physics 14 (19), 6849-6855, 2012.
  3. MS Liao, MJ Huang, JD Watts, Factors that distort the heme structure in Heme-Nitric Oxide/OXygen-Binding (H-NOX) protein domains. A theoretical study, Journal of inorganic biochemistry, 118, 28-38, 2012.
  4. B Napolion, F Hagelberg, MJ Huang, JD Watts, TM Simeon, D Vereen, WL Walters, QL Williams, Theoretical investigation into the structural, thermochemical, and electronic properties of the decathio[10]circulene, Journal of Physical Chemistry A, 115 (31), 8682-8690, 2011.
  5. Meng-Sheng Liao, Ming-Ju Huang, and John D. Watts, “Iron Porphyrins with Different Imidazole Ligands. A Theoretical Comparative Study”, J. Phys. Chem. A. 114 (35), 9554-9569, 2010.
  6. Meng-Sheng Liao, John D. Watts, and Ming-Ju Huang, “Supramolecular Interactions of Fullerenes with (Cl)Fe- and Mn Porphyrins. A Theoretical Study”, Phys. Chem. Chem. Phys., 11, 6072-6081, 2009.
  7. Meng-Sheng Liao, John D. Watts, and Ming-Ju Huang, “Assessment of Dispersion Corrections in DFT Calculations on C60-Porphyrin Complexes”, Phys. Chem. Chem. Phys., 11, 4365-4374, 2009.
  8. John D. Watts, David J. Watts, and Ming-Ju Huang, “Theoretical Study of the Tautomerism, Structures, and Vibrational Frequencies of the Phosphaalkenes XP=C(CH3)2 (X = H, F, Cl, Br, OH, ArF (ArF = 2,6-(CF3)2C6H3))”, J. Phys. Chem. A, 113(10), 1886-1891, 2009.
  9. J. D. Watts, “An Introduction to Equation-of-Motion and Linear-Response Coupled-Cluster Methods for Electronically Excited States of Molecules”, in Radiation Induced Molecular Phenomena in Nucleic Acids; M. K. Shukla and J. Leszczynski, Eds.; Springer, 2008, pp. 65-92.
  10. Brian Napolion, Ming-Ju Huang, and John D. Watts*, “Coupled-Cluster Study of Isomers of H2SO2”, J. Phys. Chem. A 112, 4158-4164, 2008.