2001: COSMOtherm & COSMO-RS publications                                  Return to Index


COSMO-RS: A novel view to physiological solvation and partition questions
A Klamt, F Eckert, M Hornig - Journal of Computer-Aided Molecular Design, Volume 15, Number 4 / April, 2001, Pages 355-365,  DOI 10.1023/A:1011111506388

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.


Validation of the COSMO-RS Method: Six Binary Systems
F Eckert, A Klamt - Ind. Eng. Chem. Res., 40 (10), 2371 -2378

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.


C-N rotational barriers in aromatically substituted styrylformamides: an AM1 study utilizing the conductor like screening model for real solvents
C Threlfall - Journal of Molecular Structure: THEOCHEM, Volume 540, Number 1, 4 May 2001 , pp. 47-52(6)

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.


Prediction of phase equilibria for binary mixtures by molecular modeling
M Fermeglia, S Pricl, AIChE Journal,  Volume 47, Issue 10 , Pages 2371 - 2382

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.