Postdoctoral Research Associate interface of AI, HPC and biology in Theoretical Division

What You Will Do

Are you ready to push the boundaries of what's possible at the intersection of AI, physics-based simulation, and biological discovery? The Theoretical Biology and Biophysics Group at Los Alamos National Laboratory is seeking a postdoctoral researcher to join an interdisciplinary team working at the intersection of artificial intelligence (AI), structural biology, molecular dynamics (MD), high-performance computing (HPC). This position offers an exceptional opportunity to contribute to fundamental advances in AI and computational structural biology.

As a postdoc here, you won’t just simulate molecules, you’ll shape the future of biomedical computation. You’ll design cutting‑edge generative models, harness exascale computing, and contribute to a new era of AI‑guided simulations and mechanistic insight. The project will apply both state‑of‑the‑art AI/ML techniques and molecular modeling and simulation techniques to study RNA folding, drug binding and drug design.

The position provides access to world‑class HPC systems, collaborative support from experts across disciplines, and the resources of a national laboratory with a deep tradition of scientific leadership. LANL fosters innovation and impact in an environment that blends basic research with national mission‑driven science.

• Experience in AI methods and molecular modeling in structural biology
• Programming skills in Python and experience in developing AI pipelines
• Working knowledge of high‑performance computing environments
• Demonstrated scientific productivity (e.g., peer‑reviewed publications, open‑source tools)
• Strong communication skills and ability to collaborate across disciplines

Education/

Experience:

Ph. D. in Computational Biology, Chemistry, Biophysics, Physics, Computer Science, or a related field completed within the last five years or expected soon.

• Familiarity with RNA modeling, multiscale simulations, or AI/ML frameworks
• Experience with coarse‑grained modeling, enhanced sampling, or structure prediction
• Interest in integrating physics‑based simulation with generative AI models
• Commitment to collaborative, interdisciplinary research

Location‑Specific Notes: LANL is located in northern New Mexico in close proximity to Santa Fe and surrounded by hiking trails, ski resorts, and natural beauty. LANL is a leader in high‑performance computing and has a history of leadership in this area, dating back to one of the first supercomputers ever built. The Theoretical Division was first led by Hans Bethe and was home to Richard Feynmann for many years.

The Theoretical Division offers an engaging research environment and a collaborative scientific community with a strong tradition in theory, modeling, and simulation.

To apply ,  to Dr. Karissa Sanbonmatsu at kys
. Also arrange for three letters of recommendation to be sent directly as PDFs to the same address.

Start date:

Applications are reviewed on a rolling basis. The position is open immediately.

• Salary range: $97,000 – $114,000, commensurate with experience
• Excellent benefits package including health, dental, and retirement options

Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China—including the special administrative regions of Hong Kong and Macau—as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents ("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security laboratories and nuclear weapons production facilities, which includes Los Alamos National Laboratory.

Located in beautiful northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. Our generous benefits package includes:

• PPO or High Deductible medical insurance with the same large nationwide network
• Dent…