Chemical Engineering COSMOthermpredicts a wide range of properties for mixtures and pure compounds, such as vapor pressures, solubilities, partition coefficients, phase equilibria, activity coefficients, sigma profiles, and much more. COSMOtherm-Eduis a special version of COSMOtherm for teaching. It includes a permanent license for one professor and an annual class license.
COSMObaseis a database of approximately 4,000 DFT-optimized structures of common solvents and chemicals for use with COSMOtherm. COSMObase-ILis a database of about 150 pre-calculated COSMO files of commercially available ionic liquid anions and cations for use with COSMOtherm.
Life Sciences
COSMOthermpredicts solubilities in mixtures (e.g. saline solution) and pure compounds, as well as partition coefficients such as LogP. It also calculates sigma-moment properties, which can be used as QSAR descriptors for BB and HIA models.
COSMOmicmodels surfactant micelles or biomembranes as inhomogeneous, layered liquids, allowing the calculation of properties such as free energy profiles and membrane partition coefficients of solutes. COSMOsimperforms sigma-profile similarity searches on large libraries of molecules. Sigma-profiles correlate closely with ADME properties and drug-receptor binding.
COSMOfragis a program for the rapid generation of sigma-profiles of novel compounds from a database of pre-computed DFT COSMO files of drug-like molecules.
PARASURF uses semiempirical methods to calculate electronic properties on the surface of molecule for use in QSPR, 3D-QSAR, ligand docking and reactivity prediction, such as Cytochrome P-450 drug metabolism.
PARAFIT performs automatic 3-D superimpostion and similarity comparison of molecules and their electronic surface properties calculated by PARASURF
Quantum Chemistry
TURBOMOLEis a DFT & ab initio quantum chemistry program designed for speed and robustness to deal with practical applications such as large molecules and condensed phase simulation.
MOPAC2009 is a semiempirical quantum chemistry program for the prediction of chemical properties and modeling of chemical reactions, now with the new PM6 method and giant molecule capability.
