BIOVIA COSMOperm

Permeability behavior of solutes in membranes

The prediction of permeability behavior of solutes in membranes is critical for understanding permeation processes in many biological systems, e.g. skin, plant cuticle or cell membranes. With an in silico predictive approach organizations can reduce physical testing in the lab and in vivo testing on animals.

Traditional in silico approaches are limited either by their applicability or by their computational demands. Fast models for membrane permeation use alkane solvents to mimic the membrane core and neglect the anisotropic nature of the bilayer environment, while molecular dynamics simulation of local partition and diffusion coefficients is extremely time-consuming. In contrast, BIOVIA COSMOperm is a mechanistic model to predict passive membrane permeabilities, describing membranes in a layered approach to model the anisotropy. Due to its fast statistical thermodynamics algorithm, it allows for efficient prediction of the distribution of molecules in membrane systems.

BIOVIA COSMOperm is a methodology derived from COSMO-RS to calculate the permeability of solutes through a biomembrane and the partitioning of solutes to a biomembrane. The method is available as module “BIOVIA COSMOplex and COSMOperm”.

Benefits

  • Mechanistic prediction of solute properties in biomembranes
  • Efficient result calculation within minutes
  • No additional fitting of parameters required
  • Part of the intuitive BIOVIA COSMOtherm graphical user interface

Key Features

  • Biomembrane permeability
  • Membrane: water partition coefficients
  • Neutral and ionic states
  • Free energy and diffusion profiles through the membrane