Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths

We demonstrate that our Contact-Map-Driven framework for generating folding trajectories developed with the Habershon group  can be used to study a challenging protein-folding problem that is known to exhibit two different folding paths which were previously identified through molecular dynamics simulation at several different temperatures. From the viewpoint of protein-folding mechanism prediction, this particular problem is extremely challenging to address, specifically involving folding to an identical nontrivial compact native structure along distinct pathways defined by heterogeneous secondary structural elements. This work required several algorithmic enhancements to enable accurate and robust prediction of heterogeneous folding paths. Have a look at the paper [online] or grab a .pdf [here].