COSMOmic is an extension of COSMOtherm which describes micelles or biomembranes as liquid layers. Partition coefficients of solutes are determined very efficiently and without the need for additional fitting of parameters. COSMOmic provides detailed information about the distribution of neutral and ionic species in micellar systems and biomembranes.
Use the existing data of your molecular dynamics simulation of membranes and micelles to calculate logP and free energy profiles of arbitrary solutes in a few minutes! COSMO files of molecules inside the membrane or micelle have to be generated only once and can be reused for all solutes without the need to rerun the MD simulation.
Key features of COSMOmic
- Partition coefficients in micellar systems
- Solute distribution profiles
- Free energy profile through the membrane or the micelle
- Neutral and ionic solutes treated on equal footing
- Spherical, cylindrical and lamellar micelles
- Comes with ready-to-use models for several common micelles, e.g. SDS and DMPC
- integrated in COSMOtherm and COSMOthermX – easy to use, graphical representation of the results
This new, entirely mechanistic add-on to COSMOmic, uses fast calculations of diffusion and free energy profiles (minutes) through membranes to estimate the membrane permeability. This avoids time-consuming MD simulations (weeks) and is also able to predict the pH dependence of the permeation by combining resistances of neutral and (de)protonated states.
- Intrinsic passive membrane permeabilities
- Resistance profiles
- Local diffusion coefficients
- pH dependence of permeation
Application examples for COSMOmic
The pictures below show the distribution profile of a few model compounds within a DPPC membrane (left) and a correlation plot for water / SDS-micelle partitioning (right). Download some model membranes from the Technical University of Hamburg-Harburg here.
Please see also the following papers:
"Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients", S. Jakobtorweihen, T. Ingram, and I. Smirnova, J. Comput. Chem. 2013, 34, 1332-1340, DOI: 10.1002/jcc.23262
"Amphiphilic Drug-Like Molecules Accumulate in a Membrane below the Head Group Region", M. Paloncýová, R.DeVane, B. Murch, K. Berka, and M. Otyepka, J. Phys. Chem. B, 2014, 118 (4), pp 1030–1039, DOI: 10.1021/jp4112052
"Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic", T. Ingram, S. Storm, L. Kloss†, T. Mehling†, S. Jakobtorweihen and I. Smirnova, Langmuir, 2013, 29 (11), pp 3527–3537, DOI: 10.1021/la305035b