GUEST POST: Prof. Vincent Voelz, Temple University
One of the projects we're excited about in the Voelz Lab is molecular simulation of synthetic polymers called peptoids. These are biomimetic molecules that can fold like proteins, but they have different structural properties. Several peptoids have been identified that can fold into unique three-dimensional structures, but better computational modeling is needed to identify the driving forces for folding and predict stable peptoid structures. If we can develop tools to do this, peptoids have the potential to be an amazing platform to design functionalized nanostructures that can be used for all kinds of applications, from biotherapeutics to nanomaterials.
So far, we have shown that modern forcefields can accurately fold peptoids (DOI: http://dx.doi.org/10.1002/bip.21575) and are working with experimental collaborators on blind predictions of peptoid structure (stay tuned for more results here soon). This summer, we hope to be using Folding@home to commence large-scale simulations of peptoid folding for many peptoid sequences, in order to better understand peptoid folding mechanisms and design principles. We look forward to working closely with Folding@Home donors and testers on moving these projects forward -- you will no doubt see us on the forums frequently!