COSMOmic

COSMOmic describes micelles or biomembranes as liquid layers, partition coefficients of solutes are determined very efficiently and without the need of additional fitting of parameters.

COSMOmic is based on the COSMO-RS theory that derives the thermophysical behavior of liquids from quantum mechanical DFT calculations:

• COSMOtherm/COSMO-RS Theory and Background.
• System-Requirements for COSMOmic

COSMOmic: Features

Validated applications:

• partition coefficients
• probability distributions
• free energy profile
• neutral and ionic solutes
• spherical micelles
• lamellar micelles like phospholipid biomembranes (DMPC and DPPC)

Further potential applications:

• permeability coefficients of solutes through membranes
• determination of Flory-Huggins like parameters that can serve as input for meso-scale applications like DPD

COSMOmic: Application Examples

• Probability distribution of octane and octanol in a DMPC biomembrane
• SDS spherical micelle, example of 12 predicted log KSDS-Water