Group Members

All email addresses are AT

Principal Investigator

Peng Tao

Assistant Professor


Peng joined the Department of Chemistry in the fall of 2013 as an Assistant Professor. He received his B.S. in Chemistry (1998) and M.S. in Physical Chemistry (2001) from the Peking University in China. He obtained his Ph.D. in Computational Chemistry from the Ohio State University in 2007. Peng’s research interest focuses on developing highly efficient and accurate computational methods to calculate free energy for chemical and biological processes, and their application to solve real world chemistry and biological problems.








Graduate Students

Zilin Song


Ph.D. Student
Computational Chemistry
Email: zilins

Zilin Song obtained his Bachelor and Master’s degree in Chemical Engineering from Wuhan Institute of Technology. His interests in computer science and background in chemical engineering lead him to the field of computational chemistry. In his free time he enjoys watching animes and reading books.








Francesco Trozzi


Ph.D. Student
Computational Chemistry
Email: ftrozzi

Francesco obtained his Bachelor's degree in Chemistry at Alma Mater Studiorum, University of Bologna, Italy. Due to his fascination for (Bio)-Organic Chemistry and his passion for Computational Chemistry, maturated during his undergraduate research project about the optimization of LYS@C60 binding through in silico mutagenesis, he decided to pursue the study of Computational Chemistry applied to bio-molecular systems with a Research Master in Drug Discovery with a specialization in Computational Medicinal Chemistry and Toxicology at Vrije Universiteit of Amsterdam, the Netherlands. In Amsterdam, he grew a scientific interest in the computational prediction of protein allostery, which brought him at SMU to work under Dr. Tao supervision as Ph.D. student. Food and wine enthusiast, loves to spend his free time cooking and listening to music. Undercover death metal and anime lover.







Feng Wang


Ph.D. Student
Computational Chemistry
Email: fengw

Feng Wang obtained her bachelor degree of Electrical and Information Engineering from Sichuan Normal University, Chengdu, China. Then she obtained her master degree in Information Countermeasure. She has experience in molecular dynamics simulation. She enjoys running, reading and watching TV in free time.








Hongyu Zhou


Ph.D. Student
Computational Chemistry
Email: hongyuz

Hongyu obtained his bachelor degree in pharmaceutical science at Tianjin University, China. After that, he pursues his Ph.D in Computational Chemistry at SMU. Beside chemistry, He also loves physics and computer science which lead he become interested in Computational Chemistry. In the free time, he likes to read books, listen to music, and watch Japanese animations.









Undergraduate Students

Trevor Heinzmann


B.S. Chemistry
Email: theinzmann

Trevor is currently an undergraduate student majoring in chemistry. He joined the lab in the Fall of 2017. Follow Trevor on Facebook.




Ashley Montgomery


Pre Major
Email: aemontgomery

Ashley is an undergraduate student at SMU studying biochemistry, health, and society. She joined the lab in the Spring of 2018. In her free time, she enjoys exercising, reading memoirs, and traveling to new places. Follow Ashley on Facebook and Twitter.