Molecular Simulation – Material Properties from First Principles
Construct models for formulation components and perform Molecular Dynamics simulations to calculate from first principles:
- Structures (free volume, hydrogen-bonding, …)
- Energies (CEDs, API-excipient interactions, …)
- Dynamics (diffusion/mobilities, …)
Estimate viability of a given formulation ansatz, and make informed decisions to optimize formulations, e.g.:
- Calculate relative stabilities of ASD formulations of a given API with different carriers/polymers.
- Estimate relative chemical stabilities of solid state formulations for a given API.
- Determine aggregation propensities for a protein as a function of ionic strength/pH.
Amorphous Solid Dispersions