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A series of QM/MM optimizations of the full protein of [Fe] hydrogenase were performed. The FeGP cofactor has been optimized in the water‐bound resting state (1), with a side‐on bound dihydrogen (2), or as a hydride intermediate (3). For inclusion of H4 MPT in the closed structure, advanced multiscale modeling appears to be necessary, especially to obtain reliable distances between CH‐H4MPT+ and the...
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