COMP 65 |
| Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str. 515, Leverkusen, 51381, Germany |
| Due to the rapid developments of methods and computers, reliable quantum chemical calculations on molecules of up to 50 - 100 atoms can nowadays be performed within the time-scale of a day on cheap computer hardware. Thus quantum chemistry, and here especially the density functional theory (DFT), has become an efficient source of information for molecular properties. Nevertheless, the traditional quantum chemistry is restricted to the calculation of single molecules in vacuum or to small clusters. Hence it cannot be directly used for the calculation of properties of molecules in liquids or even for fluid phase equilibrium properties. In this situation, the dielectric continuum solvation method COSMO and its combination with statistical thermodynamics COSMO-RS provides an efficient link between quantum chemistry and fluid phase thermodynamics. COSMO-RS opens a wide area of applications in all areas of computational chemistry, i.e. in drug design and in materials and synthesis modelling, as well as in chemical engineering. In the latter area it is an ideal supplement to the well accepted group contribution methods like UNIFAC, overcoming most of the deficiencies of these methods and giving a detailed molecular understanding of the systems under consideration. In contrast to group-contribution methods COSMO-RS is very well able to handle intramolecular interactions (proximity effects) resulting from electronic effects and from intramolecular hydrogen bonds. In addition, it can treat multi-comformations, taumerisation, and it can resolve differences between isomers. Finally, COSMOtherm can be applied to calculate important properties for drug design and development, as water solubility, physiological partition coefficients, pKa, etc. Last year COSMO-RS has proven its outstanding capabilities for fluid phase simulations by winning the First Industrial Fluid Properties Simulation Challenge organized by NIST and COMSEF. |
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Computational Chemistry in Drug Discovery: Are High Information Content Calculations Better than Low Information Content Calculations?
1:30 PM-4:35 PM, Monday, September 8, 2003 Javits Convention Center -- 1E13, Oral
Division of Computers in Chemistry |