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

About the role

The Multiscale Biomedical Systems Group within the Advanced Computing in Health (ACH) section of the Computational Sciences and Engineering Division (CSED) at Oak Ridge National Laboratory (ORNL) seeks a motivated Postdoctoral Research Associate.

Key Responsibilities

• Develop and apply scalable molecular dynamics (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

Required Qualifications

• 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

Preferred Qualifications

• 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 and performance engineering
• GPU/accelerator optimization
• Algorithmic innovation
• Experience applying machine learning or AI to molecular simulation, including:
• Surrogate models or learned potentials
• Generative models for biomolecular design
• Representation learning for biomolecular systems
• Familiarity with protein–protein interaction (PPI) networks, signaling pathways, or systems biology models (bioinformatics tools and 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 TensorFlow
• Exposure to AI-enabled scientific workflows that couple simulation with data-driven modeling, including emerging approaches involving foundation models or scientific LLMs

Special Requirements

• Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment.
• The appointment length will be up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding.

About ORNL

As a U.S. Department of Energy (DOE) Office of Science national laboratory, ORNL has an impressive 80-year legacy of addressing the nation’s most pressing challenges. Our team is made up of over 7,000 dedicated and innovative individuals! Our goal is to create an environment where a variety of perspectives and backgrounds are valued, ensuring ORNL is known as a top choice for employment. These principles are essential for supporting our broader mission to drive scientific breakthroughs and translate them into solutions for energy, environmental, and security challenges facing the nation.

Benefits

• Competitive pay and benefits programs
• Medical and retirement plans
• Flexible work hours
• Employee amenities such as on-site fitness, banking, and cafeteria facilities
• Prescription Drug Plan, Dental Plan, Vision Plan
• 401(k) Retirement Plan, Contributory Pension Plan, Life Insurance, Disability Benefits
• Generous Vacation and Holidays, Parental Leave, Legal Insurance with Identity Theft Protection, Employee Assistance Plan, Flexible Spending Accounts, Health Savings Accounts, Wellness Programs, Educational Assistance, Relocation Assistance, and Employee Discounts