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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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Bibliografiske detaljer
Main Authors: Fan, Yao, Cembran, Alessandro, Ma, Shuhua, Gao, Jiali
Format: Artigo
Sprog:Inglês
Udgivet: 2013
Fag:
Online adgang: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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