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The influence of the composition of chaotropic Polyoxometalate (POM) anions into their affinity to biological systems was studied by means of atomistic Molecular Dynamics (MD) simulations. The variations in the affinity to hen egg-white lysozyme (HEWL) were analyzed along two series of POMs whereby the charge or the size and shape of the metal cluster are modified systematically. Our simulations revealed a quadratic relationship between the charge of the POM and its affinity to HEWL as a consequence of the parabolic growth of POM···wate
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