computational ocpCongratulation to our PhD Mattia Bondanza for his publication on JACS "Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics". We reveal, for the first time, by simulating at the atomistic level the whole dynamics of the complex through an effective combination of enhanced sampling techniques, the molecular mechanism that lead to the structural rearrangement of OCP after the photochemical event.

On the basis of our findings, we can conclude that the carotenoid does not act as a spring that, releasing its internal strain, induces the dissociation of the two domain of the protein, as was previously proposed, but as a “latch” locking them together. The photochemically triggered displacement of the carotenoid breaks this balance, allowing the complex to dissociate.