Job Summary:
Oak Ridge National Laboratory (ORNL) is seeking a motivated Postdoctoral Research Associate to focus on large-scale molecular dynamics simulations and AI-integrated multiscale modeling of complex biosystems. The successful candidate will work at the intersection of high-performance computing, computational biophysics, and machine learning, contributing to interdisciplinary research and collaboration efforts across various teams.
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
Qualifications:
Required:
• 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:
• 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
Company:
Oak Ridge National Laboratory holds a range of R&D assignments, from fundamental nuclear physics to applied R&D on advanced energy systems. Founded in 1943, the company is headquartered in Oak Ridge, USA, with a team of 5001-10000 employees. The company is currently Late Stage.