Pharma and life sciences

The chemical bonding analysis tools and many spectroscopic properties in ADF give valuable insight in ligand binding, conformations, and absolute configuration. Force fields, semi-empirical methods and DFT all available with the same binary and graphical interface and scripting allows for easy workflows.

The COSMO-RS module can predict solubilities and partition coefficients from first principles for active pharmaceutical ingredients for various solvent combinations, including excipients.

Key features and benefits

  • Ease of use: same binary and GUI for all codes, scripting tools
  • Modern¬†xc functionals, including dispersion
  • Insights from bonding analysis, many spectroscopic properties
  • Advanced methods for including environment effects
  • DFTB: 1000s of atoms, DFTB3 parameters for most pharmaceutical compounds
  • ReaxFF: with reactive¬†force fields for biochemistry
  • COSMO-RS: solubilities, log P, pKa, VLE, etc. based on DFT + thermodynamics