All email addresses are AT smu.edu

Postdoctoral Researcher

Palanisamy Kandhan
Postdoctoral Researcher
Computational Chemistry
Email: pkandhan

Palanisamy joined the SMU as postdoctoral researcher in July 2023. He obtained his Ph.D. from SRM IST, India in 2023. His research focused on the application of computational biology/chemistry in understanding the structure and stabilization of proteins. Currently, he is working on the enzyme evolution and catalytic mechanism of beta-lactamases.

Rehin Sulay
Postdoctoral Researcher
Computational Chemistry
Email: rsulay

Rehin joined SMU as a postdoctoral researcher in November 2023. She obtained her Ph.D from Mahatma Gandhi University, Kerala, India. Her doctoral research focuses on the investigation of the reaction mechanism of atmospheric reactions using computational tools. Currently, she is working on the efficient adsorption of metals using porous materials.

Chuanye Xiong
Postdoctoral Researcher
Computational Chemistry
Email:

Chuanye joined the lab as a postdoctoral researcher in July 2024, He obtained his Ph.D. from UC Riverside, CA. His research focuses on utilizing Machine Learning and stochastic statistics to develop the methodology to predict the behaviors of proteins. In his leisure time, Chuanye enjoys snowboarding and blues music.

Graduate Students

Anna Lester
Ph.D. Student
Computational Chemistry
Email: aelester

Anna obtained her Bachelor’s degree in chemistry from Berry College in Rome, Georgia. Her research interests focus on advancing computational chemistry methodology to solve quantum and biological problems.

Yi Yang
Ph.D. Student
Computational Chemistry
Email: yyang10

Yi obtained his bachelor's degree in physics from Shaanxi University of technology and a master's degree in theoretical physics from South China Normal University. His research interests focus on computational biology and chemistry by using machine learning and coding. In his free time, he likes gym, cycling, running, and traveling.

Undergraduate Students

Sana Omar
Undergraduate Researcher
Data Science B.S. and Psychology B.S.
Email: snomar

Sana is completing a double major in Data Science and Psychology with a Biology minor. Her research interests involve exploring how computational chemistry can be used in the drug development process as well as the ways machine learning can further advance our understanding of biochemistry and health. In her free time, she enjoys reading and spending time with her family.

Simran Waraich
Undergraduate Researcher
Biological Sciences B.S. and Data Science B.S.
Email: swaraich

Simran is currently completing her Bachelors degree in Biological Sciences and Data Science on the Pre-Health track. She aspires to go to medical school in the future. Her research interests are interdisciplinary in nature as they deal with the combination of biology and chemistry concepts with machine learning and data science tools. In her free time, she enjoys arts and crafts and playing tennis.

Principal Investigator

Peng Tao
Associate Professor
Computational Chemistry
E-mail:

Peng joined the Department of Chemistry in the fall of 2013 as an Assistant Professor, and was promoted to Associate Professor in 2019. 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.