Properties
- Calculations of NMR properties:
- Conformational analysis and localization of global energy minimum:
- Protein-ligand interactions; docking; QM/MM:
- QSAR and QSPR properties:
- Time-dependent phenomena (self-diffusion coeficient, relaxation time, diffusion, adsorption, etc.):
Toxicity, carcinogenicity, biodegradation, bioaccumulation, ADME:
- Simulation of metabolic pathways:
