Describes COSMO-RS as an integrated theory which combines the aspects of continuum solvation and surface interactions. The use of COSMO-RS for drug discovery and design is demonstrated by applications to blood-brain partition coefficients, and water solubility.
Presents a validation of COSMO-RS predictions of activity coefficients and vapor pressures, applied to six binary mixtures for which recent accurate experimental vapor-liquid and liquid-liquid equilibria data are available.
AM1 semi-empirical calculations utilizing COSMO-RS are performed on a series of styrylformamides in their E, Z and transition state conformations to determine barriers to rotation (BIR) about the amide bond.
Describes early applications of COSMO-RS in chemical engineering. It compares COSMO-RS with molecular mechanics/dynamics simulations, for estimating the PHSCT EOS parameters and for predicting VLE behavior for binary mixtures.