Computational Electrophysiology (CompEL)

CompEL is a method developed for the efficient and popular molecular simulation package GROMACS that allows the establishment and maintenance of ion concentration gradients across membranes containing channels. It can be used to study channel currents and gating mechanisms, induced by Nernst transmembrane potentials, just as in real life. CompEL comes with utilities to analyse the observed ionic fluxes and transmembrane potentials, and was developed by Carsten Kutzner and myself in the groups of Helmut Grubmüller and Bert de Groot at the Max Planck Institute for Biophysical Chemistry in Göttingen. For downloads, more information and a comprehensive tutorial, please click here.

Image from: C. Kutzner, H. Grubmüller, B.L. de Groot, and U. Zachariae (2011), Computational electrophysiology: The molecular dynamics of ion channel permeation and selectivity in atomistic detail, Biophys. J., 101, 809-817.