Postdoctoral Research Associate, Atomistic Simulations & AI-Driven Molecular Modeling

Oak Ridge National Laboratory (ORNL) seeks a motivated Postdoctoral Research Associate for the Multiscale Biomedical Systems Group within the Advanced Computing in Health (ACH) section of the Computational Sciences and Engineering Division. This role focuses on large‑scale molecular dynamics (MD) simulations and AI‑integrated multiscale modeling of complex biosystems.

• Develop and apply scalable MD and multiscale simulation workflows for biomolecular systems (proteins, enzymes, membranes, and complexes).
• Integrate AI/ML approaches with physics‑based simulations to accelerate discovery and improve predictive fidelity.
• Contribute to cross‑scale modeling frameworks linking molecular interactions to cellular and network‑level behavior (e.g., protein‑protein interaction, PPI, network analysis).
• Optimize simulation codes and workflows for leadership‑class HPC architectures.
• Collaborate across interdisciplinary teams spanning biology, chemistry, computer science, and applied mathematics.
• Publish findings in high‑impact journals and present at leading conferences.

• Ph.D. (within 0–5 years) in computational bioscience, computational biophysics, computer science, or a related field.
• Strong programming skills in C++, Python, or similar scientific computing languages.
• Hands‑on experience with MD simulation tools such as NAMD, GROMACS, AMBER, or LAMMPS, and visualization tools (e.g., VMD, PyMOL).
• Experience working on high‑performance computing (HPC) systems.
• Demonstrated ability to conduct independent research with a good publication record.
• Excellent written and verbal communication skills for interdisciplinary collaboration.
• Commitment to ORNL’s core values:
  Impact, Integrity, Teamwork, Safety, and Service.

• Deep expertise in atomistic and multiscale simulation methods (e.g., MD, enhanced sampling, QM/MM).
• Experience improving performance and scalability of simulation workflows via parallelization, GPU/accelerator optimization, or algorithmic innovation.
• Experience applying machine learning or AI to molecular simulation, including surrogate models, generative models for biomolecular design, and representation learning for biomolecular systems.
• Familiarity with protein‑protein interaction (PPI) networks, signaling pathways, or systems biology models.
• Experience with integrated multiscale modeling frameworks connecting molecular dynamics to cellular or tissue‑scale processes.
• Experience with deep learning frameworks such as PyTorch or Tensor Flow.
• Exposure to AI‑enabled scientific workflows that couple simulation with data‑driven modeling, including emerging approaches involving foundation models or scientific LLMs.

• Ph.D. must have been earned within five years of the application date.
• Degree requirements must be completed before appointment starts.
• Appointment length up to 24 months with potential extension based on performance and funding availability.

Employment at ORNL requires a Real‑ form of identification, a federal PIV card, and a Federal Tier 1 background check. Background investigation includes disclosure of illegal drug activities within the last year.

ORNL offers competitive pay and a comprehensive benefits package, including medical, dental, vision, 401(k) retirement plan, contributory pension plan, life and disability insurance, generous vacation and holidays, parental leave, legal insurance, employee assistance program, flexible spending accounts, health savings accounts, wellness programs, educational assistance, relocation assistance, and employee discounts.

ORNL is an equal‑opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply. UT‑Battelle is an E‑Verify employer.