Our new article on the asymmetry of protein folding and unfolding, and how this asymmetry can be used to create new folding algorithms. The molecule usually unfolds 100 times faster than it folds (although the rate, depends on temperature). We suggest a mathematical transformation of variables, which makes it possible to view self-assembly as time-reversed disassembly, thus folding can be studied as reversed unfolding.

This is a general principle for almost any dynamical system, that self-assembly and disassembly (fracture) are not exactly symmetrical, but similar.

S. Shityakov, E. V. Skorb and M. Nosonovsky “Folding–unfolding asymmetry and a RetroFold computational algorithm” Royal Soc. Open Sci. https://doi.org/10.1098/rsos.221594

Schematic representation of (a) folding and (b) unfolding mechanisms for Trp-cage molecule depicted as a tube cartoon

MC analysis of folded and unfolded Trp-cage conformations. The RMSD (1.0 Å) and energy (approx. 22.0 REU) thresholds are depicted as dashed lines. The folded and unfolded reference conformations obtained from MD simulations are depicted as cartoon models and coloured in green.