Post-doctoral Computational Chemist, Advanced Molecular Design
Eli Lilly and Company
July 01, 2026
On-site
Indianapolis, IN
Clinical Research and Development
Post-doctoral Computational Chemist (Onsite, Indianapolis, Indiana, USA). Fixed-term up to 2 years with possible 2-year extension.
Responsibilities:
- Execute advanced quantum mechanical calculations, molecular dynamics simulations, and free energy calculations to study protein motion, protein–ligand, and protein–protein interactions for structure-based drug design.
- Build and maintain informatic infrastructure for QM, MD, and free energy methods across drug discovery projects.
- Script and automate computational workflows to maximize throughput and reproducibility.
- Use computational chemistry suites including Schrödinger, MOE, Gaussian/Orca/GAMESS, and one or more MD packages (OpenMM, AMBER, CHARMM, GROMACS, Desmond).
- Stay current with emerging computational drug discovery methods, including AI/ML for molecular property prediction and design.
- Collaborate with multidisciplinary teams to deliver computational insights; present progress via oral and written communication.
Basic Requirements:
- Ph.D. in Computational Chemistry, Computer Science, Cheminformatics, Bioinformatics, Biophysics, or related field (completed by Aug 2026).
- Full-time US work authorization required; Lilly does not sponsor work authorization/visas.
Preferred/Additional Skills:
- Theoretical physical chemistry and organic chemistry foundation; experience with MD/QM/free energy for protein-ligand systems.
- Python proficiency; HPC experience.
- Knowledge of structure-based lead optimization and AI/ML models; ADME/toxicology familiarity.
- Experience with cheminformatics toolkits (RDKit, OpenEye) or structural platforms (Schrödinger, ChemAxon); scientific libraries/APIs (MDAnalysis, NumPy, SciPy, pandas).
- Reproducible code/version control (GitHub/GitLab); workflow automation; integrate structural biology data (cryo-EM/X-ray/NMR/AI models).
Compensation/Benefits (as stated): $58,000–$123,200; eligible for company bonus and comprehensive benefits (e.g., 401(k), healthcare, life insurance, time off, well-being benefits).
Responsibilities:
- Execute advanced quantum mechanical calculations, molecular dynamics simulations, and free energy calculations to study protein motion, protein–ligand, and protein–protein interactions for structure-based drug design.
- Build and maintain informatic infrastructure for QM, MD, and free energy methods across drug discovery projects.
- Script and automate computational workflows to maximize throughput and reproducibility.
- Use computational chemistry suites including Schrödinger, MOE, Gaussian/Orca/GAMESS, and one or more MD packages (OpenMM, AMBER, CHARMM, GROMACS, Desmond).
- Stay current with emerging computational drug discovery methods, including AI/ML for molecular property prediction and design.
- Collaborate with multidisciplinary teams to deliver computational insights; present progress via oral and written communication.
Basic Requirements:
- Ph.D. in Computational Chemistry, Computer Science, Cheminformatics, Bioinformatics, Biophysics, or related field (completed by Aug 2026).
- Full-time US work authorization required; Lilly does not sponsor work authorization/visas.
Preferred/Additional Skills:
- Theoretical physical chemistry and organic chemistry foundation; experience with MD/QM/free energy for protein-ligand systems.
- Python proficiency; HPC experience.
- Knowledge of structure-based lead optimization and AI/ML models; ADME/toxicology familiarity.
- Experience with cheminformatics toolkits (RDKit, OpenEye) or structural platforms (Schrödinger, ChemAxon); scientific libraries/APIs (MDAnalysis, NumPy, SciPy, pandas).
- Reproducible code/version control (GitHub/GitLab); workflow automation; integrate structural biology data (cryo-EM/X-ray/NMR/AI models).
Compensation/Benefits (as stated): $58,000–$123,200; eligible for company bonus and comprehensive benefits (e.g., 401(k), healthcare, life insurance, time off, well-being benefits).