Postdoctoral Researcher: Computational Chemistry & HPC

Jackson State University; Van Winkle (MS); On-site; USD 54,000 - 78,000; Full time

Job summary

Jackson State University, within the Mississippi Nano-bio ImmunoEngineering Consortium (NIEC), seeks a Postdoctoral Researcher to advance computational chemistry, bio-nano interface modeling, and HPC oversight. You will run MD and QM/DFT calculations, develop Python tooling, and administer local HPC resources while collaborating with experimentalists.

The role emphasizes interdisciplinary teamwork, manuscript preparation, and conference presentations as part of a dynamic research program.

Qualifications

• Ph.D. in Computational Chemistry or Theoretical Chemistry.
• Strong expertise in molecular dynamics (MD) simulations and quantum mechanics (QM/DFT) calculations.
• Proficiency in Python code development and workflow automation.
• Hands-on experience in High-Performance Computing (HPC) administration, cluster management, and workflow optimization.
• Ability to collaborate effectively with interdisciplinary experimental and theoretical teams.

Responsibilities

• Perform state-of-the-art molecular dynamics and quantum mechanical calculations to investigate nano-bio interfaces.
• Develop, test, and maintain custom Python packages for workflow automation and computational analysis.
• Administrate local HPC infrastructure, including system configuration, user support, queue management, and software deployment.
• Integrate machine learning and data science techniques with physical simulations to accelerate bio-nano material discovery.
• Collaborate with experimental researchers across the NIEC framework to validate theoretical models and inform experimental designs.
• Work closely with graduate students, fostering a collaborative research environment.
• Contribute to the publication of scientific manuscripts and share findings through presentations at conferences.

Skills

Python programming

Molecular dynamics

Quantum chemistry/DFT

HPC administration

Collaborative research

Education

PhD in Computational Chemistry or Theoretical Chemistry

Job description

Jackson State University, within the Mississippi Nano-bio ImmunoEngineering Consortium (NIEC), seeks a Postdoctoral Researcher to advance computational chemistry, bio-nano interface modeling, and HPC oversight. You will run MD and QM/DFT calculations, develop Python tooling, and administer local HPC resources while collaborating with experimentalists.

The role emphasizes interdisciplinary teamwork, manuscript preparation, and conference presentations as part of a dynamic research program.