Postdoctoral Computational Chemist - Drug Discovery & AI/MD

BioSpace; Indianapolis (IN); On-site; USD 58,000 - 123,000; Full time

Benefits offered by this job

401(k) plan with company match

Health, dental, vision insurance

Vacation benefits and wellness program

Job summary

Lilly in Indianapolis, Indiana is seeking a Post-doctoral Computational Chemist to join the Advanced Molecular Design (AMD) team within Lilly Research Labs. You will apply quantum mechanics, MD simulations, and AI/ML approaches to accelerate drug discovery, collaborating with chemists and biologists to advance molecules from hits to candidates.

You will build workflows, maintain computational infrastructure, and communicate findings through presentations, with a fixed-term appointment up to two

Qualifications

• Ph.D. in Computational Chemistry or related field completed by Aug 2026.
• Authorized to work in the United States full-time; visa sponsorship not provided.

Responsibilities

• Perform quantum mechanical calculations, MD simulations, and free energy calculations for structure-based drug design.
• Develop infrastructure for quantum mechanics, MD, and free energy methods across projects.
• Automate workflows across computational tools for throughput and reproducibility.
• Gain deep knowledge of Schrödinger, MOE, Gaussian/Orca/GAMESS, and MD packages (OpenMM, AMBER, CHARMM, GROMACS, Desmond).
• Stay current with AI/ML methods for molecular property prediction and design.
• Collaborate with medicinal chemists, structural biologists, and toxicologists to advance portfolio molecules.
• Present progress at internal and external meetings; maintain timelines.
• Support discovery scientists to advance leads to quality drug candidates.

Skills

Python scripting

Team collaboration

Problem solving

Communication

HPC experience

Education

Ph.D. in Computational Chemistry or related field

Tools

Schrödinger

MOE

Gaussian

Orca

GAMESS

OpenMM

AMBER

CHARMM

GROMACS

Desmond

RDKit

OpenEye

MDAnalysis

NumPy

SciPy

pandas

GitHub

Job description

Lilly in Indianapolis, Indiana is seeking a Post-doctoral Computational Chemist to join the Advanced Molecular Design (AMD) team within Lilly Research Labs. You will apply quantum mechanics, MD simulations, and AI/ML approaches to accelerate drug discovery, collaborating with chemists and biologists to advance molecules from hits to candidates.

You will build workflows, maintain computational infrastructure, and communicate findings through presentations, with a fixed-term appointment up to two