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Nonequilibrium thermodynamics of thiol/disulfide redox systems: a perspective on redox systems biology

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The CASSCF(14,13) geometric optimization of the model containing the B12 aquacobalamin form and NADPH negative mono-anion results in a similar outcome, with the Co-O bond breaking due to the its weakness and the influence caused by the negative charge of the =HPO4 groups

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Interestingly, most ligand interactions with TRF1 TRFH (12/19 ligands) involved the side chains of R131 or Q127, whereas only three fragments formed direct interactions with the more flexible R102 and E106 residues