All email addresses are AT smu.edu

Postdoctoral Researchers

Palanisamy Kandhan
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.

Chuanye Xiong
Email: chuanyexiong

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

Alex Chen
Email: alexchen

Alex Chen is an incoming Ph.D. student in the Theoretical and Computational program at Southern Methodist University, beginning in Spring 2026. A proud SMU alumnus, he holds a Bachelor of Science in Computer Science. His research focuses on leveraging deep learning models, such as Graph Neural Networks (GNNs), to model and predict protein dynamics, specifically protein trajectory prediction.

Eleanor Delaney Smith
Email: delaneys

Delaney is a graduate student in theoretical and computational chemistry with training in bioinorganic chemistry and materials-focused R&D. She received her B.S. in Biochemistry from St. Edward’s University, where she conducted undergraduate research on nickel-based catalysts for oxidative C–H activation with an emphasis on green chemistry principles. Her current interests center on molecular simulations and computational approaches to understanding structure–function relationships in chemical and biological systems.

Undergraduate Students

Hamza Haque
Computer Science and Mechanical Engineering
Email: hahaque

Hamza is an incoming sophomore studying Computer Science and Mechanical Engineering. He is interested in understanding how computer science and machine learning can be applied to understanding protein structures. In his free time, he likes to read.

Shriya Siddhartha
Biochemistry
Email: ssiddhartha

Shriya is a senior completing her Bachelors degree in Biochemistry on the Pre-Health track. Shriya is interested in research at the intersection of biochemistry and machine learning and is passionate about global health equity. In her free time, she loves playing guitar and pickleball.

William Zhao
Biochemistry
Email: wbzhao

William Zhao is an undergraduate biochemistry major focused on developing a protein dynamics prediction tool. His interests lie at the intersection of biology, AI, and entrepreneurship, with a passion for building custom language models and AI systems that solve everyday problems.

Principal Investigator

Peng Tao
Professor
Computational Chemistry
E-mail:
CV

Peng is a Professor of Chemistry at Southern Methodist University. 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 2006. His research leverages advanced computational methods to illuminate protein dynamics and biochemical reaction mechanisms.