Mechanistic insights on the reduction of glutathione disulfide by protein disulfide isomerase [Biophysics and Computational Biology]

We explore the enzymatic mechanism of the reduction of glutathione disulfide (GSSG) by the reduced a domain of human protein disulfide isomerase (hPDI) with atomistic resolution. We use classical molecular dynamics and hybrid quantum mechanics/molecular mechanics calculations at the mPW1N/6–311+G(2d,2p):FF99SB//mPW1N/6–31G(d):FF99SB level. The reaction proceeds in two stages: (i) a thiol-disulfide...

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