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Mechanistic insights on the reduction of glutathione disulfide by protein disulfide isomerase
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...
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| Publicado no: | Proc Natl Acad Sci U S A |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5474787/ https://ncbi.nlm.nih.gov/pubmed/28559343 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1618985114 |
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