The Free Energy of Xenon Binding to Myoglobin from Molecular Dynamics Simulation

This is the authors' abstract. We don't add key points for this paper.

The interaction of xenon atoms with the interior of the myoglobin molecule has been simulated by molecular dynamics calculations. The standard free energy of binding has been computed from a simulation in which a forcing potential was applied; computed and experimental values differ by only 2 kJ/mole. In agreement with experimental evidence, the simulations indicate that insertion of the first xenon atom causes a perturbation of the protein conformation that facilitates insertion of one or more additional xenona.