Postdoctoral Research Associate, Atomistic Simulations & AI-Driven Molecular Mod
CHEManager International, Oak Ridge, TN, United States
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 Postdoctoral Research Associate. This position focuses on large‑scale molecular dynamics (MD) simulations and AI‑integrated multiscale modeling of complex biosystems. The candidate will bridge molecular, cellular, and systems-level modeling, contributing to emerging paradigms such as whole‑cell modeling and networked biological systems. The role sits 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
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.
Security, Credentialing, and Eligibility Requirements
For employment at Oak Ridge National Laboratory (ORNL), a Real ID‑compliant 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 investigation. To obtain this credential, new employees must successfully complete and pass a Federal Tier 1 background check investigation. This investigation includes a declaration of illegal drug activities, including use, supply, possession, or manufacture within the last year. This includes marijuana and cannabis derivatives, which are still considered illegal under federal law, regardless of state laws.
Employee Benefits
ORNL offers competitive pay and benefits programs to attract and retain individuals who demonstrate exceptional work behaviors. The laboratory provides a range of employee benefits, including medical and retirement plans and flexible work hours, to support the well‑being of employees and their families. Employee amenities such as on‑site fitness, banking, and cafeteria facilities are also available for added convenience. Other benefits include the following: 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.
EEO Statement
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.
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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. This position focuses on large‑scale molecular dynamics (MD) simulations and AI‑integrated multiscale modeling of complex biosystems. The candidate will bridge molecular, cellular, and systems-level modeling, contributing to emerging paradigms such as whole‑cell modeling and networked biological systems. The role sits 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
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.
Security, Credentialing, and Eligibility Requirements
For employment at Oak Ridge National Laboratory (ORNL), a Real ID‑compliant 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 investigation. To obtain this credential, new employees must successfully complete and pass a Federal Tier 1 background check investigation. This investigation includes a declaration of illegal drug activities, including use, supply, possession, or manufacture within the last year. This includes marijuana and cannabis derivatives, which are still considered illegal under federal law, regardless of state laws.
Employee Benefits
ORNL offers competitive pay and benefits programs to attract and retain individuals who demonstrate exceptional work behaviors. The laboratory provides a range of employee benefits, including medical and retirement plans and flexible work hours, to support the well‑being of employees and their families. Employee amenities such as on‑site fitness, banking, and cafeteria facilities are also available for added convenience. Other benefits include the following: 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.
EEO Statement
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.
#J-18808-Ljbffr