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Metadynamics simulation of the direct decarboxylation of OMP in solution. (Left) The free energy profile as a function of CV. The first point marked on the curve, 1, is the transition state for decarboxylation. Energies are shown relative to this point. (Right) A snapshot of the point on the graph, 1, is near the transition state (in the simulation) for decarboxylation. The error associated with metadynamics was found to be 1.6 kcal/mol for this simulation.
