Investigating the Permeability of Biomembranes
How easy is it for a small molecule – pharmaceutical agent, chemical toxicant, environmental pollutant – to diffuse through a biomembrane?
The COSMOperm tool from BIOVIA helps scientists to predict passive membrane permeabilities for neutral compounds, as well as anions and cations.
This revolutionary technique is described in the paper COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence.
It was published in The Journal of Physical Chemistry B. Authors included BIOVIA’s Johannes Schwöbel, Uwe Huniar and Andreas Klamt.
The method combines quantum-mechanical description of structures and charge distributions with validated intermolecular interactions.
The workflow can be used for different applications and industries including cosmetics, industrial chemicals and pharmaceuticals.
Dr. Victor Milman is a BIOVIA R&D Scientific Application Director and Senior Fellow of BIOVIA Science Council. With a doctorate in solid state physics from The Ukrainian Academy of Sciences, Dr. Milman has contributed to the development of CASTEP, a revolutionary code for quantum-mechanical modeling of materials, and has over 200 peer-reviewed publications with an h-index of 44.