Chemistry Faculty & Staff

Peng Tao

Professor Peng Tao


Assistant Professor  Office: 143 Fondren Science
Department of Chemistry Phone: (214) 768-8802
Southern Methodist University Fax: (214) 768-4089
PO Box 750314 e-mail: ptao@smu.edu
Dallas, TX 75275-0314    

[Research Group Site]


Education:

  • Assistant Professor, Southern Methodist University, 2013
  • Research Fellow, National Institutes of Health, 2010-2013
  • Postdoctoral Research, Wayne State University, 2007-2010
  • Ph.D. (Chemistry), The Ohio State University, 2007
  • M.S. (Chemistry), Peking University, China, 2001
  • B.S. (Chemistry), Peking University, China, 1998


Professional Service:
Member, Younger Chemists Committee of ACS, 2007-2011


Research Interests:

Explore enzymatic reaction pathways using hybrid quantum mechanical and molecular mechanical method (QM/MM) within the chain-of-states framework.

Develop efficient free energy sampling algorithms through constrained molecular dynamics simulation.

Determine mechanisms responsible for nitric oxide (NO) cell signaling functions.

Selected Publications:
  1. Tao, P.; Wu, X.; Brooks, B. R; “Maintain Rigid Structures in Verlet Based Cartesian Molecular Dynamics Simulations”. J. Chem. Phys. 2012, 137, 134110.
  2. Tao, P.; Hodošček, M.; Larkin, J. D; Shao, Y.; Brooks, B. R; “Comparison of Three Chain-of-States Methods: Nudged Elastic Band, Replica Path with Restraints or Constraints”. J. Chem. Theory Comput. 2012, 8, 5035-5051.
  3. Tao, P.; Parquette, J. R; Hadad, C. M; “Right- and Left-Handed Helices, What is in between? Interconversion of Helical Structures of Alternating Pyridinedicarboxamide/m-(phenylazo)azobenzene Oligomers”. J. Chem. Theory Comput. 2012, 8, 5137-5149.
  4. Tao, P.; Schlegel, H. B. “A Toolkit to Assist ONIOM Calculations”, J. Comput. Chem. 2010, 31, 2363-2369.
  5. Tao, P.; Fisher, J. F.; Shi, Q.; Mobashery, S.; Schlegel, H. B. “Matrix Metalloproteinase 2 (MMP2) Inhibition: DFT and QM/MM Studies of the Deprotonation-Initialized Ring-Opening Reaction of Sulfoxide Analog of SB-3CT”, J. Phys. Chem. B, 2010, 114, 1030-1037.
  6. Zhou, J.; Tao, P.; Fisher, J. F.; Shi, Q.; Mobashery, S.; Schlegel, H. B. “QM/MM Studies of the           Matrix Metalloproteinase 2 (MMP2) Inhibition Mechanism of (S) SB-3CT and its Oxirane Analogue”, J.   Chem. Theory Comput. 2010, 6, 3580-3587. (Selected as cover article)
  7. Tao, P.; Gatti, D. L.; Schlegel, H. B. “Common Basis for the Mechanism of Metallo and Non-metallo KDO8P Synthases”, J. Inorg. Biochem. 2010, 104, 1267-1275.
  8. Tao, P.; Gatti, D. L.; Schlegel, H. B. “The energy landscape of 3-Deoxy- D-manno-octulosonate 8-Phosphate Synthase”, Biochemistry, 2009, 48, 11706-11714
  9. Tao, P.; Fisher, J. F.; Shi, Q.; Vreven, T.; Mobashery, S.; Schlegel, H. B. “Matrix Metalloproteinase 2 (MMP2) Inhibition: Combined Quantum Mechanics and Molecular Mechanics Studies of the Inhibition Mechanism of (4-Phenoxyphenylsulfonyl) methylthiirane and Its Oxirane Analogue”, Biochemistry, 2009, 48, 9839-9847