Peng Tao

Peng Tao is an Associate Professor in the Department of Chemistry at Southern Methodist University (SMU), with a focus on computational and theoretical chemistry. His research integrates computational methodologies to study chemical and biological mechanisms, particularly in the context of protein dynamics and drug discovery. He holds a Ph.D. in Chemistry from The Ohio State University (2007), following M.S. (2001) and B.S. (1998) degrees from Peking University, China.

Research interests include computational protein dynamics, machine learning applications in biophysics, and enzyme reaction pathway modeling. Key areas involve QM/MM simulations for enzymatic mechanisms, free energy sampling algorithms, and nitric oxide signaling studies. His work emphasizes both method development and practical biomedical applications.

Awards include the ACS Petroleum Research Fund (2016), Dean's Research Council Grant (2016), and the Ralph E. Powe Junior Faculty Enhancement Award (2015). His contributions span computational tools like PASSer for allosteric site prediction and studies of SARS-CoV-2 spike protein variants using AlphaFold2.

Professional service includes membership in the Younger Chemists Committee of the American Chemical Society (2007–2011). His research bridges computational chemistry with biological systems, advancing understanding of protein behavior at atomic scales.