Abstract:
:RNA functions are often kinetically controlled. The folding kinetics of RNAs involves global structural changes and local nucleotide movement, such as base flipping. The most elementary step in RNA folding is the closing and opening of a basepair. By integrating molecular dynamics simulation, master equation, and kinetic Monte Carlo simulation, we investigate the kinetics mechanism of RNA helix-terminal basepairing. The study reveals a six-state folding scheme with three dominant folding pathways of tens, hundreds, and thousands of nanoseconds of folding timescales, respectively. The overall kinetics is rate limited by the detrapping of a misfolded state with the overall folding time of 10-5 s. Moreover, the analysis examines the different roles of the various driving forces, such as the basepairing and stacking interactions and the ion binding/dissociation effects on structural changes. The results may provide useful insights for developing a basepair opening/closing rate model and further kinetics models of large RNAs.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Wang F,Sun LZ,Cai P,Chen SJ,Xu Xdoi
10.1016/j.bpj.2019.09.017subject
Has Abstractpub_date
2019-11-05 00:00:00pages
1674-1683issue
9eissn
0006-3495issn
1542-0086pii
S0006-3495(19)30792-1journal_volume
117pub_type
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