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Abstract 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.
Hérmans et al. (Wed,) studied this question.