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. 2017 Dec 15;8:918. doi: 10.3389/fphar.2017.00918

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Copyright © 2017 Latapiat, Rodríguez, Godoy, Montenegro, Barrera and Huidobro-Toro.

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) or licensor 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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Molecular dynamics calculations show the distance of IVM interaction with P2X4R. Calculated 40 ns MD simulations of IVM interaction with the holo P2X4R. Left y-axis plots the distance (in Å) between acceptor to donor atoms (hydrogen bonds), calculated between O1 of S341 (magenta) with O4 of IVM, and O1 of D331 (orange) with O12 of IVM. Right y-axis refers to possible π-π stacking interactions between W50 (blue sky), W46 (blue), and Y42 (green), calculated between center of mass of the aromatic residues and IVM atoms.