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 free version of COSMOtherm for teaching, with a limited library of common compounds and solvents.
COSMObaseis a database of approximately 5,000 DFT-optimized solvents and chemicals with their most important conformations for use with COSMOtherm. COSMObase-ILis a database of about 200 pre-calculated COSMO files of commercially available ionic liquid anions and cations for use with COSMOtherm.
COSMOmeso is a COSMOtherm extension for computing mesoscale simulation interaction
parameters (Flory-Huggins & DPD parameters) for beads based on COSMO-RS. (Linux only)
COSMOconfis a tool for the automatic generation of the relevant conformations in gasphase and solution. (TURBOMOLE is required.)
COSMOthermCO makes COSMOtherm calculated properties available in Process Modeling & Engineering software applications (such as Aspen+) via CAPE-OPEN standard interface definitions.
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. COSMOsim3Dperforms 3D 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 fragments of drug-like molecules.
COSMObaseFF a special fragrance and flavor COSMO database including over 1000 typicalfragrance and flavor compounds and their conformations.
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
OpenTox is an Open Source Community supporting predictive toxicology application development and collaboration (www.OpenTox.org)
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.
