CCL Home Page
Up Directory CCL 22.11.03 Postdoctoral fellow and graduate student positions in computational chemistry and machine learning, Southern Methodist University, USA
From: jobs at (do not send your application there!!!)
To: jobs at
Date: Thu Nov 3 11:05:01 2022
Subject: 22.11.03 Postdoctoral fellow and graduate student positions in computational chemistry and machine learning, Southern Methodist University, USA
Dr. Peng Tao's research group in the Theoretical and Computational Chemistry (TCC) 
graduate program at the Southern Methodist University (SMU) is looking for motivated 
postdoctoral research fellows and graduate researchers to join the lab 
( Our research covers theoretical and computational methods 
development and their applications regarding molecular dynamics, protein allostery, 
and enzyme catalysis. The Tao research group has unlimited access to SMU's newly upgraded 
supercomputing facility with a total of 25,600 CPU cores, 112 Terabytes memory, 
8 Petabytes high-performance storage reaching 1 PetaFLOP computational ability, 
and NVIDIA DGX SuperPOD with world-leading AI supercomputing capabilities using GPUs. 
At SMU as the leading university in Texas with increasing supercomputing powers and 
computational science research, the Tao research group provides an excellent platform 
for motivated and promising researchers to realize their potential and reach their 
ambitious career goals. Previous members have done very well after graduating 
from the group. One of our previous graduate students started in a software engineer 
position in Google right after obtaining the Ph.D. degree in TCC. One current 
graduate student in our group has secured a job offer from Facebook as software engineer 
in machine learning to be started right after graduation. 

Postdoctoral Fellow: This postdoc position in computational chemistry is immediately available. 
This position will focus on theoretical and methodology developments using advanced 
modeling tools including machine learning methods for enzyme evolution 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: The lab is also recruiting graduate students to start in Fall semester 2023.
The graduate students in the group will 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 the TCC graduate program 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.

For more details, candidates for both postdoc position and graduate program are encouraged to 
visit Dr. Tao's research group homepage:

Please send your CV and explain your research interest to Dr. Peng Tao through email (ptao*

All @ signs were changed to * to fight spam. Before you send e-mail, you need to change * to @
For example: change joe* to
Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at If you are not interested in this particular position yourself, pass it to someone who might be -- some day they may return the favor.
Modified: Thu Nov 3 15:05:01 2022 GMT
Page accessed 1617 times since Thu Nov 3 15:19:45 2022 GMT