COSMOtherm-Edu is a special version of COSMOtherm designed for teaching chemistry and chemical engineering. It provides vivid graphical insight linking properties to molecular structure, and it also calculates a wide range of physical and thermodynamic properties (solubility, partition coefficients, vapor-liquid equilibria, etc.).
COSMOtherm-Edu retains the full visualization and computational functionality of the commercial version that is used by chemists and chemical engineers throughout the world, and it includes a library of about 300 common compounds, solvents, and ionic liquids. However, this teaching version is not licensed for research or for-profit and is limited to use with the included library. No other software is required to use COSMOtherm-Edu.
Licensing (Currently offered to Educators for FREE !)
The one-year license provided may be shared with students (within your educational institution only), so they may install and use the program on their own computers. At the end of the year you are free to request a new license for the latest version.
Student exercises In order to assist other educators, we would ask you to provide us with a copy of any exercises you develop for teaching. These exercises will be compiled and made freely available to future COSMOtherm-Edu users with full acknowledgement to the original author(s). PRESENTATION: Insights from modeling guide experiment •MOVIE: Narrated, illustrated with COSMOtherm, mp4, 16 mins, 13mb •SLIDES & SPEAKER NOTES, pdf, 4mb
Bonafide educators may request a free annual license (for Professor & class). Please provide name, institution, and address to COSMO@CACheResearch.com
Solvents & Chemicals Database
COSMObaseis a database of about 8,000 COSMO files of common solvents and chemicals. A range of low energy DFT-optimized conformations is included for flexible molecules. 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 200 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.
Drug design with 3D-QSAR COSMOsar3D is a new 3D-QSAR tool for drug design. Using the eight data sets collected by Sutherland1, COSMOsar3D outperforms the seven other methods reported, with respect to prediction accuracy. The new method replaces the simple electrostatic grid used in comparative molecular field
analysis with sigma profiles that have been applied so successfully for predicting solubility in complex mixtures. Sigma profiles2 are based on molecular surface properties derived from quantum chemistry and statistical thermodynamics.
3D Similarity Screening COSMOsim3D compares molecular similarity using local sigma potentials
that take account of electrostatics, hydrogen bonding, hydrophobic interactions, and shape. COSMOsim3D is a powerful tool for searching for bioisosteric analogues of known biologically active compounds. It includes a robust method for automatic and unsupervised field-based ligand-ligand alignment.
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 COSMOquick (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.
COSMOquickwith its easy-to-use graphical interface, is designed for high-throughput screening of properties such as solubility, cocrystalization excess enthalpies, ADME, etc. COSMOquick includes a library of fragments derived from precomputed accurate quantum mechanical models of 65,000 diverse molecules. In this way it can estimate properties in a fraction of the time it would take to calculate a complete new model for every compound, at the cost of only a slight loss in accuracy. (incorporates & replaces COSMOfrag)
Group license: (permanent) unlimited installations for one primary user and their immediate colleagues within a single organizational work group of up to 15 persons that all report to the same immediate manager (or one Professor and his/her staff and students). Department license: (permanent) unlimited concurrent users & installations for up to 20 'Groups' within one department on the same site of up to 3 miles radius. 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 or 3-year lease-purchase. Support: Annual contract for maintenance, support & updates (MSU) 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 of support (MSU) is included free with product purchase. In order to extend annual support, COSMOlogic requires that support is continuous from date of purchase. If support has lapsed, then the lapsed period must be paid up to date or a support restart fee equal to the lapsed period is charged. _______________________________________________________________ COSMOtherm prerequisites
Platforms COSMOtherm is available for Windows®, Linux, and Macintosh.
COSMOtherm requires special "COSMO files" that contain specific pre-formatted information for each compound or ion, in order to perform its statistical thermodynamic calculations. These COSMO files are available in pre-packaged libraries or, they can created with certain quantum chemistry programs (see below). Although, creation of the COSMO files is slow compared to the COSMOtherm calculation itself, the COSMO files for any new compound need be created only once, then they can be added to a library for future use. (Tutorial)
The accuracy of COSMOtherm calculations is dependant on using files created by the recommended settings for the quantum calculation. In addition, from time to time, improvements are made to COSMOtherm which necessitate changes to the quantum method, such as the recent new cavity construction method. Hence, it is important that the library or quantum method used to prepare the COSMO files is consistent with the version of COSMOtherm being used. Only TURBOMOLE and COSMObase are warranted by COSMOlogic to be maintained up-to-date with the latest version of COSMOtherm.
Before relying on results from COSMO files generated by third-party programs, it is recommended that test results be compared with results from the appropriate version of the COSMObase library or TURBOMOLE.
COSMO files versus COSMO solvent field
The ability to create the special COSMO files required for COSMOtherm, is based on the published COSMO-RS method, which is quite different from, and not to be confused with, the simple COSMO solvent field capability that many quantum chemistry programs use. Although,most quantum chemistry programs include the COSMO solvent field capability, only a few have the additional functionality to create the special COSMO files required by COSMOtherm.
_______________________________________________________________ Recommended sources of COSMO files for COSMOtherm
1. Purchase a ready made library of common compounds, e.g. COSMObase
COSMObase is a library of over 6,000 COSMO files of common solvents and solutes, available as an extra-cost option. COSMObase-IL is an ionic liquid library of about 200 anions and cations. These libraries can save a lot of labor and calculation time when dealing with common compounds, and are available from CAChe Research.
TURBOMOLE is a quantum chemistry program that can create COSMO files for virtually any compound or ion (it is not a database). TURBOMOLE is fully supported and updated by COSMOlogic to give the optimum results with each new release of COSMOtherm, and is available from CAChe Research. Creating COSMO files is a relatively time-consuming step however, once the COSMO files have been created, they can be stored in a library for future use.
COSMOconfimproves the accuracy by finding the lowest energy conformer(s) of the compound of interest. COSMOconf is not absolutely necessary, but it does improve accuracy for flexible molecules.
Other sources of COSMO files
DISCLAIMER: The following third party programs are able to create COSMO files that may or may not conform to the standards recommended for use with the latest version of COSMOtherm. Since they have not been tested by COSMOlogic, no warranties are made as to their suitability. Only TURBOMOLE is maintained and supported by COSMOlogic and warranted to be fully compatible with COSMOtherm. Please contact the respective companies and institutions for further information and support for the following:
3. Gaussian: Version 03, Revisions B.01 up to C.01, (between October 2003 and March 2006) of Gaussian are able to create COSMO files for COSMOtherm. As of 2009, current versions of Gaussian no longer support COSMOtherm. Please contact Gaussian Inc. for further details.
4. DMol3: some versions of DMol3 are able to create COSMO files for COSMOtherm. Please contact Accelrys Software Inc. for further details.
5. GAMESS: although, not in the official release, the ability to create COSMO files has been implemented in GAMESS. Please contact the GAMESS research group at the University of Zürich for further information. 6. Molpro: Some versions of Molpro may be able to create COSMO files for COSMOtherm, however, this has not yet been verified. Please contact University College Cardiff Consultants Limited for further details. 7. PQS:all releases since2004 of the ab initio package, PQS, can create COSMO files for COSMOtherm. Please contact Parallel Quantum Solutions (PQS) for further details. 8. ORCA: Some releases of ORCA can create COSMO files for COSMOtherm. Please contact the Max Plank Institute for further information.