Fig. 3: TNF stabilisation by molecular dynamics and monomer exchange.
From: Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer
a Meta-dynamics molecular dynamics simulation was used to produce this free-energy surface. The simulation used a torsion describing the leaning angle of subunit A with respect to the other subunits and a distance describing how open the AC cleft is. b Mass spectrometry analysis of a mixture of human TNF (orange circles) and mouse TNF (blue circles) showing peaks corresponding to homotrimers and heterotrimers. c An equivalent analysis using human TNF pre-incubated with UCB-6876 (black triangle) showing that the compound blocks the exchange of mouse and human monomers.
