Simulating The Folding And Assembly Of Viral Ion Channels

Abstract

The success of ab-initio folding, adsorption and insertion of membrane proteins using implicit membrane models has been demonstrated. Of particular interest is the application of such novel methods to small channel-forming and antimicrobial peptides, as well as larger and more challenging membrane proteins. Are folding and insertion pathways comparable to experiment, to explicit bilayer simulations, or to the popular coarse-grain approaches? Simulations in the microsecond range performed by us reveal striking differences in folding and insertion pathways, as well as the predicted structure and thermodynamic behavior of small membrane bound peptides and motifs. Can the underlying models and parameters be tuned to overcome these discrepancies? We will present a newly developed semi-implicit Generalized Born membrane model, and the latest results of folding and oligomerization studies of viral channel formers.View Large Image | View Hi-Res Image | Download PowerPoint Slide