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. 2014 Mar 28;9:e201403002. doi: 10.5936/csbj.201403002

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© Mujika et al.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly cited.

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Superposition of representative snapshots of the molecular dynamics simulations with four protonation states considered for Fe(III)-sTf (on the top) and Al(III)-sTf (on the bottom): MD_Phys (in blue), MD_Acid (in green), MD_Acid^PrTr1 (in red) and MD_Acid^PrTr2 (in yellow). Arg124 is shown in ball and sticks and metal is in balls.