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Relative to the lowest-energybinding mode of each compound
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Relative to the lowest-energybinding mode of each compound.
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54549101654
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For the thyroid receptor β, those amino acid residues correspond to Arg 282, Arg 316, Phe269, Phe272, Met442, and Phe 445, respectively.
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For the thyroid receptor β, those amino acid residues correspond to Arg 282, Arg 316, Phe269, Phe272, Met442, and Phe 445, respectively.
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46
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In principle, these simulations should be run with all six available induced-fit scenarios (field-minimized, linear, or based on the steric, electrostatic, hydrogen-bond or lipophilic potential). For fairness, we used the induced-fit scenario based on the lipophilic potential, which emerged from the simulation at the 6D-QSAR level.
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In principle, these simulations should be run with all six available induced-fit scenarios (field-minimized, linear, or based on the steric, electrostatic, hydrogen-bond or lipophilic potential). For fairness, we used the induced-fit scenario based on the lipophilic potential, which emerged from the simulation at the 6D-QSAR level.
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