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33746906534
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note
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Automated docking was performed on 5 in its diprotonated state, starting from a minimum energy conformation placed in an arbitrary position, within a box centered on Asp114 and including the extracellular portion of the receptor. Docking solutions were ranked according to their Emodel values.
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29
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33746908954
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note
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MD simulations were performed with Macromodel 8.5 (Schrödinger. L.L.C., NY), applying MMFF94 force field, with a time step of 1 fs, for 1 ns at 310 °K after 100 ps of equilibration, with fixed protein backbone.
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