Introduction to COSMOsuite
This course is an introduction to COSMOsuite, the BIOVIA COSMO-RS software for predicting the properties of molecules in liquids. It explains how COSMO-RS combines quantum chemistry with thermodynamics, and how the COSMO and energy files each compound needs are taken from COSMObase or generated with COSMOconf. Students learn to calculate solubilities, activity and partition coefficients, vapor pressures and phase diagrams in COSMOtherm, to screen solvents and cocrystal coformers quickly with COSMOquick, and to model micelles, interfaces and biomembranes with COSMOplex. The limits within which COSMO-RS predictions apply are also covered. Hands-on exercises are included.
- Level
- Fundamental
- Length
- 8 hours
- Product
- COSMOsuite
- Delivery
- Instructor-led
Topics covered
- COSMOsuite overview: COSMOtherm, COSMOquick, COSMOplex, COSMOconf and COSMObase
- COSMO-RS theory: quantum chemistry and thermodynamics
- COSMO and energy files, COSMO surfaces and sigma profiles
- COSMObase databases and conformer generation with COSMOconf
- COSMOtherm graphical interface and command line version
- COSMOtherm: solubility, activity and partition coefficients, vapor pressure
- Phase diagrams (VLE, LLE, SLE) and solvent screening
- COSMOquick: predictions from 2D structures, solubility and cocrystal screening
- COSMOplex: micelles, interfaces, microemulsions and biomembranes
- Application range of COSMO-RS predictions
Who it is for
Chemists, chemical engineers, formulation engineers, materials scientists and drug development scientists who are new to COSMO-RS.
