Research Associate, Atomistic Simulations & AI-Driven Molecular Modeling

Overview

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 Research Professional. This position primarily focuses on large‑scale molecular dynamics (MD) simulations and AI‑integrated multiscale modeling of complex biosystems, bridging molecular, cellular, and systems‑level modeling with emerging paradigms such as whole‑cell modeling and networked biological systems.

The successful candidate will work at the intersection of high‑performance computing (HPC), computational biophysics, and machine learning, utilizing leadership‑class computing resources and collaborating across ORNL, federal agencies, and academic partners.

• Develop and apply scalable molecular dynamics 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.
• Extensive 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 strong publication record.
• Demonstrated ability to obtain research funding (DOE, DoD, NIH, NSF, etc.).
• 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, and 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 networks, signaling pathways, or systems biology models (experience with bioinformatics tools).
• 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.

• The position requires the ability to obtain and maintain a clearance from the Department of Energy.
• Workplace Substance Abuse (WSAP) testing is designated; the applicant must pass a pre‑placement drug test and participate in an ongoing random drug testing program.

• 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
• 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.