COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

Abstract

A novel combination of quantum chemistry, statistical thermodynamics and state sampling yields an efficient predictive method for the simulation of complex, self-organizing liquid systems.

COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

“…This is not relevant in classic COSMO-RS bulk phase calculations; therefore a large portion of tilted conformers is typically dropped by the COSMO conf conformer generation algorithm applied, unless they had an effect on the chemical potential. However, tilted conformers might contribute significantly to the properties of inhomogenous systems The dodecylphosphonium derivatives have a similar extension as the membrane itself, potentially hitting the limitation of the infinite-dilution limit of the classic COSMO mic approach.…”

“…This is not relevant in classic COSMO-RS bulk phase calculations; therefore a large portion of tilted conformers is typically dropped by the COSMO conf conformer generation algorithm applied, unless they had an effect on the chemical potential. However, tilted conformers might contribute significantly to the properties of inhomogenous systems …”

“…Nevertheless, the permeation of charged compounds is of potential interest for the biophysical research of fatty acid anions, uncouplers of phosphorylation, antibiotics, drugs, and nutrients . In addition, the COSMO perm model is not limited to specific membrane types, but any atomistic membrane structure at the liquid-crystalline state generated by the COSMO plex method can be applied . COSMO perm can be seen as a further development of the COSMO mic method mentioned above.…”

“…20 In addition, the COSMOperm model is not limited to specific membrane types, but any atomistic membrane structure at the liquid-crystalline state generated by the COSMOplex method can be applied. 21 COSMOperm can be seen as a further development of the COSMOmic method mentioned above. COSMOmic originally was only applicable for neutral compounds and has itself been extended to ionic solutes before, allowing for the prediction of the membrane to water partition coefficients of neutral and ionic species with an accuracy of about 0.7 log 10 units.…”

Concentration of Antioxidant Compounds from Calendula officinalis through Sustainable Supercritical Technologies, and Computational Study of Their Permeability in Skin for Cosmetic Use

“…The distribution of the different compounds that make up a biomembrane can be obtained using classic molecular dynamics simulations or using another extension of the COSMO-RS model, called COSMOplex. This extension generates divided liquid layers of variable composition as a representation of a biomembrane from information about its structure [ 61 ]. This makes it possible to generate a skin model with which COSMOperm works to calculate the resistance of the membranes, the permeability of individual compounds as well as their position in them, and the permeation pathway [ 46 ].…”