Folding and association of a homotetrameric protein complex in an all-atom Go model.

The 84-residue homotetrameric BBAT1 is one of the smallest stable protein complexes and therefore a good test system to study the self-assembly of multimeric proteins. We have researched for this protein the interplay between folding of monomers and their assembly into tetramers. Replica exchange molecular dynamics simulations relying on a Go-model are compared with earlier simulations that use the physics-based coarse-grained UNRES model.