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

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

The Multiscale Biomedical Systems Group within the Advanced Computing in Health section of the Computational Sciences and Engineering Division at Oak Ridge National Laboratory (ORNL) seeks a motivated Postdoctoral Research Associate. This position primarily focuses on large-scale molecular dynamics (MD) simulations and AI-integrated multiscale modeling of complex biosystems. The successful candidate will also contribute to efforts that bridge molecular, cellular, and systems-level modeling, with growing relevance to emerging paradigms such as whole-cell modeling and networked biological systems.

You will work at the intersection of high-performance computing (HPC), computational biophysics, and machine learning, leveraging leadership-class computing resources and collaborating across ORNL, federal agencies, and academic partners.

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
• Exposure to deep learning frameworks such as PyTorch or Tensor Flow
• Experience with 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.
• For employment at Oak Ridge National Laboratory (ORNL), a Real  form of identification will be required. Additionally, ORNL is subject to Department of Energy (DOE) access restrictions. All employees must also be able to obtain and maintain a federal Personal Identity Verification (PIV) card as mandated by Homeland Security Presidential Directive 12 (HSPD-12) and Department of Energy (DOE) Order 473.1A, which requires a favorable post-employment background…