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Connecting Protein Conformational Dynamics with Catalytic Function as Illustrated in Dihydrofolate Reductase
Combined QM/MM molecular dynamics simulations reveal that the M20 loop conformational dynamics of dihydrofolate reductase (DHFR) is severely restricted at the transition state of the hydride transfer as a result of the M42W/G121V double mutation. Consequently, the double mutant enzyme has a reduced...
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| Auteurs principaux: | , , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2013
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3773050/ https://ncbi.nlm.nih.gov/pubmed/23297871 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/bi301559q |
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