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. 2020 Feb 27;8:107. doi: 10.3389/fchem.2020.00107

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Copyright © 2020 Bissaro, Sturlese and Moro.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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This panel summarizes the recognition pathway of DFHO molecules with the Corn aptamer. (A) RMSD of DFHO heavy atoms against the PDB reference. (B) Superimposition between the experimental X-Ray complex (PDB ID 5BJO, green-colored DFHO molecule) and the SuMD conformation with lowest RMSD along the trajectory (orange-colored molecule). The nucleotides surrounding the binding site are reported. (C) Dynamic total interaction energy (electrostatic + vdW) computed for most contacted RNA nucleobase.