Postdoctoral Researcher

We have a postdoc position in computational chemistry immediately available. This position will focus on theoretical and methodology developments using advanced modeling tools including machine learning methods for enzyme evolution study through catalytic mechanisms and catalysis dynamics. The candidate will mainly apply hybrid quantum mechanical and molecular mechanical (QM/MM) methods to elucidate catalytic mechanisms of proteins from target enzymatic families and develop novel theoretical models to describe underlying enzyme evolution in terms of catalytic mechanisms. This is a major deviation from conventional evolution theories focusing on protein structural information. The candidate will have opportunity to work with the world-leading experimentalists as long-term collaborators of the lab to test the outcomes of the computational studies. This collaboration could lead to high impact publications on high profiles journals.

The successful candidate should have or is expected to obtain a Ph.D. in computational, theoretical, and physical chemistry or a related field. A strong background either in enzymatic catalysis using QM/MM methods or Python programming focusing on machine learning modeling for chemical systems is highly desirable. Experience in protein dynamics simulations and in-depth analysis will be an advantage.

Graduate Students

We are also recruiting graduate students to start in Fall semester 2023. The graduate students in the group have opportunities and flexibilities to pursue the Ph.D. degree in the TCC program focusing on wide range of research directions. The current research areas include computational studies of protein functional dynamics underlying its mechanism, novel theoretical models for enzyme evolution, machine learning modeling for biomolecules, and computational chemistry package developments. Motivated students are strongly encouraged to explore new research directions in related areas.

The successful candidates for graduate study should have a Bachelor of Science degree or Master of Science degree in Chemistry, Biophysics, Physics, Computer Science, Mathematics, or related fields. Research experience in simulations of biomacromolecules or machine learning in chemistry, knowledge of Python, R, C/C++ or other programming languages, will be an advantage.

Undergraduate Researcher

Know how to programming? Want to take the challenge from the computational world in chemistry and biology? Think about joining us!

Undergraduate students who are motivated in learning quantum chemistry, molecular modeling and simulation of biomolecules are welcome to apply. Those who have strong background in computer programming and want to contribute to the development of macromolecular modeling package are also strongly encouraged to apply.

Please email Prof. Tao ( for additional information.