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Further simulation inputs for OpenMM were generated

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TGR inhibitors do not react covalently with GSH, selenocysteine, or TGR, and inhibition of TGR is reversible To evaluate stability of the TGR inhibitors in the presence of GSH and selenocysteine, compound 2 and a known covalent inhibitor of TGR, TRi-1 20,45 , were incubated with GSH or the N-Boc protected methyl ester of selenocysteine, and the reaction mixtures were analyzed by LCMS (Supplementary Figs