BIOVIA COSMOplex

Efficient treatment of self-organizing systems and biomembranes

BIOVIA COSMOplex is a unique methodology extending COSMO-RS far into the regime of inhomogeneous systems, providing access to a series of physical-chemical properties. By this approach, COSMOplex yields results usually generated by molecular dynamics (MD), but at virtually no cost. COSMOplex is based on the COSMO-RS theory that derives the thermophysical behavior of liquids from quantum mechanical DFT calculations.

Benefits

  • BIOVIA COSMOplex is up to 10,000 times faster than MD simulations
  • Mechanistic prediction of micellar, microemulsion and membrane properties
  • No additional fitting of parameters
An inhomogeneous system is sliced into COSMO-RS layers for a mechanistic calculation of local solute free energies
Self-consistent surfactant distribution in a micelle
Critical micelle concentrations of non-ionic surfactants (experiment versus prediction)