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.
A2_Computer Aided Pharmaceutical Mat Sc-Amorphous solid dispersions A2_Computer Aided Pharmaceutical Mat Sc-Amorphous solid dispersions 2
Amorphous Solid Dispersions
A2_Computer Aided Pharmaceutical Mat Sc-Biopharmaceuticals
Biopharmaceuticals
A2_Computer Aided Pharmaceutical Mat Sc-Chemical stabilities
Chemical Stabilities