Peng Tao

Associate Professor



Office Location

325 Fondren Science





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

Research Interests

  • Computational
  • Protein Dynamics
  • Machine Learning

Computational methodologies are becoming indispensable techniques to determine chemical and biological reaction mechanisms and to provide structural and functional insight that is critical for further biomedical and pharmaceutical development. Our research emphasizes both methodology development and their applications to solve real world chemistry and biology problems. Areas of interest include:

  • 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. Zhou, H.; Zoltowski, B. D.; Tao, P. "Revealing Hidden Conformational Space of LOV Protein VIVID Through Rigid Residue Scan Simulations." Scientific Reports 2017, 7, 46626
  2. Chang, J.; Zhou, H.; Preobrazhenskaya, M.; Tao, P.; Kim, S. J. "The Carboxyl Terminus of Eremomycin Facilitates Binding to the Non-d-Ala-d-Ala Segment of the Peptidoglycan Pentapeptide Stem." Biochemistry 2016, 55, 3383–3391.
  3. Kalescky, R.; Zhou, H.; Liu, J.; Tao, P. "Rigid Residue Scan Simulations Systematically Reveal Residue Entropic Roles in Protein Allostery." PLoS Comput. Biol. 2016, 12, e1004893.
  4. Cao, J.; Lopez, R.; Thacker J. M.; Moon, J. Y.; Jiang, C.; Morris, S. N. S.; Bauer, J. H.; Tao, P.; Mason, R. P.; Lippert, A. R. "Chemiluminescent Probes for Imaging H2S in Living Animals." Chem. Sci. 2015, 6, 1979-1985.
  5. Kalesky, R.; Liu, J.; Tao, P.; “Identifying Key Residues for Protein Allostery through Rigid Residue Scan”. J. Phys. Chem. A 2015, 119, 1689-1700.


  • ACS Petroleum Research Fund, 2016
  • Dean's Research Council Grant, 2016
  • Ralph E. Powe Junior Faculty Enhancement Award, 2015
  • Sam Taylor Fellowship, 2014

Professional Service

  • Member, Younger Chemists Committee of ACS, 2007-2011
Peng Tao portrait