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- W3027944037 abstract "ATP-binding cassette (ABC) transporters are able to translocate various substrates across cell membranes, and thus considered clinically important. However, the detailed translocation mechanism still remains elusive. In this study, we focused upon the maltose transporter from E. coli to explore this issue. I first performed conventional all-atom molecular dynamics (cMD) and accelerated molecular dynamics (aMD) simulations on MalK2, the subunits that include the nucleotide-binding domains, and elucidated the relationship between the conformational change and the binding of Mg-ATP. Next, we performed cMD for the full transporter consisting of MalK2, MalFG and MalE domains, and found that the binding of MalE plays an important role in inducing the whole structural transformation. Finally, using QM/MM metadynamics simulation, we elucidated the ATP hydrolysis mechanism from viewpoints of free energy path and its related proton transfers. As the molecular architecture is highly conserved among all ABC transporters, these results would be applicable to elucidate the functional mechanisms of other members of the ABC transporters." @default.
- W3027944037 created "2020-05-29" @default.
- W3027944037 creator A5015623192 @default.
- W3027944037 date "2016-09-20" @default.
- W3027944037 modified "2023-09-27" @default.
- W3027944037 title "Elucidation of functionally important dynamics and structural changes of the E. coli maltose transporter by all-atom molecular dynamics simulations" @default.
- W3027944037 hasPublicationYear "2016" @default.
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