BioMOCA Code
The BioMOCA code has progressed steadily to become a flexible tool for investigation of ionic transport that can be used as a complement of more expensive Molecular Dynamics simulations. This pictures shows results from a simulation of ompf porin ionic channel. The volumes occupied by traversal trajectories followed by a K+ ion (green) and a Cl ion (grey) show how cation and anion occupy different portion of the pore, reflecting the highly charge nature of the protein forming the channel. Available Molecular Dynamics simulations can only give a hint of such behavior, since time-resolution is restricted by computational cost. The information is very valuable for the analysis of pioneering devices that incorporate membranes with porin channels. A prototype device has been realized recently, for instance, at Arizona State University.
Nugget for NCN Annual Report provided by Umberto Ravaioli of UIUC.