Postdoctoral Research Associate - Ames National Laboratory

Position Title:

Postdoctoral Research Associate - Ames National Laboratory

Appointment Type:

Post Doc/Trainee

Job Description:

Summary of Duties and Responsibilities:

Would you like to work for a National Laboratory that conducts world-renowned research? Would you enjoy working on a beautiful university campus? Can you imagine yourself in a mid-sized location that regularly ranks as one of the U.S. Best Places to Live? If you answered yes to any of these questions, you should consider a career with Ames National Laboratory!

Ames Laboratory is a U.S. Department of Energy federally contracted National Laboratory located in Ames, Iowa, on the campus of Iowa State University. We are dedicated to translating foundational science through applied research to create technological innovations. We create materials, inspire minds to solve problems, and address some of the most challenging issues facing our world today. We promote and believe in a culture of civility and shared ownership in support of the Laboratory's collective success.

The Division of Chemical & Biological Sciences is seeking a Postdoctoral Research Associate with a strong background in quantum chemistry and molecular modeling. The selected candidate will join a multidisciplinary team advancing MagSynth, a DOE-supported platform that integrates synthetic biology, AI, and quantum simulations to enable selective recovery of critical minerals such as cobalt and rare earth elements from dilute sources.

The successful candidate will be responsible for applying advanced quantum mechanical methods to model metal–peptide binding interactions, guide the design of selective ligands, and support experimental validation efforts. Specific responsibilities include:

• Performing conformational sampling and binding free energy estimation of peptide–metal complexes using molecular mechanics and hybrid QM/MM methods.
• Applying density functional theory, correlated wavefunction methods (e.g., MP2, CCSD(T)), and multiconfigurational approaches (e.g., CASSCF, CASPT2) to study electronic structure and coordination chemistry.
• Leveraging fragment-based quantum mechanical approaches and tools such as GAMESS, ORCA, Molpro, or PySCF for efficient modeling of metal coordination environments.
• Collaborating closely with AI researchers to integrate quantum-derived features into peptide design pipelines.
• Participating in regular group meetings, preparing technical reports and manuscripts, and presenting results at internal and external meetings.

The research team includes experts in quantum chemistry, synthetic biology, peptide design, and automated experimentation. The successful candidate will work in close coordination with collaborators across these disciplines and will be embedded in an environment that values computational-experimental integration and high-impact research.

The successful candidate must demonstrate strong scientific communication skills, the ability to collaborate in a diverse team environment, and a commitment to maintaining a safe and inclusive research setting.

This is a 1-year term appointment with potential for renewal depending on performance and the availability of funding.

Required Minimum Qualifications:

 Ph.D. in Chemistry, Chemical Physics, Biophysics, or a related field

Preferred Qualifications:

• Expertise in quantum chemistry of biomolecular or metal-coordination systems
• Experience with DFT, correlated wavefunction methods (e.g., MP2, CCSD(T)), and/or multiconfigurational methods (e.g., CASSCF, CASPT2)
• Proficiency in tools such as GAMESS, ORCA, Molpro, or PySCF
• Experience in transition metal and lanthanide coordination chemistry
• Experience in integrating quantum modeling with AI/machine learning frameworks is a plus

Department Unit/Website:

www.ameslab.gov 

Proposed Start Date:

October 1, 2025

Proposed End Date or Length of Term:

September 30, 2026

Number of Months Employed Per Year:

12 Month Work Period

Time Type:

Full time

Application Instructions:

To apply for this position, please click on “Apply” and complete the Employment Application. Please be prepared to enter or attach the following:

1) Resume/Curriculum Vitae
2) Letter of Application/Cover Letter

3) List of Professional References

If you have questions regarding this application proce