Thermodynamic Property Prediction COSMOtherm predicts a wide range of properties for
mixtures and pure compounds, such as boiling points,
vapor pressures, solubilities, ADME properties, viscosities,
partition coefficients, phase equilibria, phase diagrams,
azeotropes, heat of mixing, reaction thermodynamics,
activity coefficients, sigma profiles, pKa and much more.
The award-winning COSMOtherm is based on quantum
chemistry and the novel COSMO-RS methodology
developed by Andreas Klamt, and so does not suffer from
the same limitations as the group-contribution methods.
COSMOtherm is widely used in chemical process engineering, environmental chemistry, and life sciences.
Teaching Thermodynamics COSMOtherm-Edu is a special version of COSMOtherm for teaching fluid-phase
thermodynamics. It provides vivid graphical insight linking thermodynamic properties to
molecular structure. COSMOtherm-Edu includes a permanent license for one professor
with a limited database of about 280 common compounds and solvents (including ionic
liquids), along with an annual class license so that students can run the experiments on
their own laptops*, all for just $1,200 (USD). AIChE Presentation 2007: (COSMOtherm in Education)
Solvents & Chemicals Database COSMObase is a database of approximately 4,000 DFT- optimized structures of
common solvents and chemicals. As the database is ready to use with COSMOtherm, it
can save a vast amount of computer time and resources. New compounds can be easily
added using TURBOMOLE DFT/COSMO calculations, or by request.
Ionic Liquids Database COSMObase-IL is a database of about 100 pre-calculated COSMO files of commonly used and commercially available ionic liquid anions and cations. COSMObase-IL facilitates the fast screening of thermodynamic properties and activity coefficients of solutes in these ionic liquids. New anions and cations can be easily added using TURBOMOLE DFT/COSMO calculations, or by request.
Micelle & Biomembrane Modeling COSMOmic models surfactant micelles or biomembranes as
inhomogeneous, layered liquids, allowing the calculation of properties
such as free energy profiles and membrane partition coefficients of
solutes. COSMOmic can deal with neutral or ionic solutes in spherical,
cylindrical or lamellar type membranes.
Similarity Screening with Sigma-profiles COSMOsim is an extension of COSMOfrag (see below). It
performs sigma-profile similarity searches on large libraries of
molecules. Since sigma-profiles correlate closely with ADME
properties and drug-receptor binding, COSMOsim can offer
valuable new ideas for drug analogues that may be missed by
other methods. A key advantage of COSMOsim is its scaffold-
hopping capability, as it is based on similarity of properties rather
than the underlying chemical structures.
High-throughput Screening (ADME) COSMOfrag is 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. Combined with COSMOtherm, it can estimate
thermodynamic properties of new compounds in a fraction of a
second. COSMOfrag is designed for high-throughput applications
such as pharmaceutical R&D, where full DFT calculations on every
candidate molecule would not be practical. When searching large
libraries of candidate molecules for ADME and other thermodynamic
properties, COSMOfrag offers a huge gain in speed and throughput
for only a slight loss in accuracy.
License options for COSMOlogic products PhD license: 3-year lease for one named user (academic only).
Group license: (permanent) unlimited concurrent users and installations within a single
organizational group of up to 15 persons (or one Professor and his/her students). Department license: (permanent) unlimited concurrent users & installations for up to 20 'Groups'
within one department. Site license: (permanent)unlimited concurrent users & installations within a 3 miles radius for one
institution. Annual Lease: Many of the above licenses are available on annual lease. MSU: Annual contract for maintenance, support & updates includes periodic SW updates (bug fixes
& enhancements), plus email & telephone support for up to 3 trained users. Response time is
typically 1 or 2 business days. First year's MSU is included free with product purchase.
Fast, Accurate DFT & ab initio Quantum Chemistry TURBOMOLE is one of the fastest and most stable quantum chemistry
codes available. With over 15 years of development on HF, DFT and MP2,
its RI-DFT method is up to 10 times faster than some comparable codes.
TURBOMOLE was developed by Prof. Ahlrich's group at the University of
Karlsruhe to deal with practical applications and large systems (> 100
atoms), and can create accurate COSMO (input) files for COSMOtherm. It
runs on Linux, Windows® and several variants of UNIX, in serial and parallel.
Some of TURBOMOLE’s capabilities include:
• ground and excited states for large systems,
• energies, gradients, structures (minima & transition states)
• 2nd derivatives (geometry), and linear response properties
• IR, Raman, UV-VIS, CD, NMR chemical shifts.
• DFT and TD-DFT (both with and without RI)
• (RI-) MP2 and RI-CC2
• SCF (with and without RI)
• high symmetry (including non-abelian point groups)
• balanced basis sets: SV[P], TZVP[P], QZVP[P] (H to Rn)
• COSMO calculations for molecules in solvents
COSMOlogic's unique suite of SW tools* for accurately predicting thermodynamic and physical properties, is distributed and supported in the Americas exclusively by CAChe Research.
