- Indianapolis, Indiana, United States
- Hybrid
- Full-time · Senior
- $168K–$246K per year
- 4+ years
This role builds and applies molecular-scale modeling within DDCS, independently designing and executing simulations to explain and predict how drug molecules, excipients, and delivery vehicles behave.
Compensation
The anticipated wage for this position is $168,000 - $246,400
Responsibilities
- Independently design, execute, and interpret all-atom molecular dynamics, coarse-grained, and mesoscale simulations to answer defined formulation and delivery questions across early- and late-phase programs.
- Apply enhanced-sampling and free-energy methods — umbrella sampling, metadynamics, free-energy perturbation, thermodynamic integration — where unbiased equilibrium sampling cannot reach the relevant states.
- Assign and justify protonation states for titratable groups as a routine condition of simulation setup, and apply constant-pH molecular dynamics or continuum electrostatics where charge state is itself the question.
- Compute thermophysical and rheological properties from simulation and report them with statistical uncertainty and an explicit domain of validity in concentration, temperature, and shear regime.
- Apply electronic-structure and semi-empirical methods (e.g., DFT, xTB) to derive partial charges, torsional parameters, and conformer energetics where empirical force-field parameters are missing or unreliable for a given chemistry.
Requirements
- Master's degree in computational chemistry, chemical physics, chemical engineering, materials science, biophysics, physics, or a related field