PathMolD-AB: Spatiotemporal pathways of protein folding using parallel molecular dynamics with a coarse-grained model.

Solving the protein folding problem (PFP) is one of the grand challenges still open in computational biophysics. Globular proteins are believed to evolve from initial configurations through folding pathways connecting several thermodynamically accessible states in a free energy landscape until reaching its minimum, inhabited by the stable native structures. Despite its huge computational burden, molecular dynamics (MD) is the leading approach in the PFP studies by preserving the Newtonian temporal evolution in the canonical ensemble.