RNA G-quadruplexes emerge from a compacted coil-like ensemble via multiple pathways Article Swipe
Pavlína Pokorná
,
Vojtěch Mlýnský
,
Jiřı́ Šponer
,
Petr Stadlbauer
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1093/nar/gkaf872
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1093/nar/gkaf872
RNA G-quadruplexes (rG4s) are emerging as vital structural elements involved in processes like gene regulation, translation, and genome stability. Found in untranslated regions of messenger RNAs (mRNAs), they influence translation efficiency and mRNA localization. Additionally, rG4s of long noncoding RNAs and telomeric RNA play roles in RNA processing and cellular aging. Despite their significance, the atomic-level folding mechanisms of rG4s remain poorly understood due to their complexity. We studied the folding of the r(GGGA)3GGG and r(GGGUUA)3GGG (TERRA) sequences into parallel-stranded rG4 using all-atom enhanced-sampling molecular dynamics simulations, applying well-tempered metadynamics coupled with solute tempering. The obtained folding pathways suggest that RNA initially adopts a compacted coil-like ensemble characterized by dynamic guanine stacking and pairing. The three-quartet rG4 gradually forms from this compacted coil ensemble via diverse routes involving strand rearrangements and guanine incorporations. While the folding mechanism is multipathway, various two-quartet rG4 structures appear to be a common transitory ensemble along most routes. Thus, the process seems more complex than previously predicted, as G-hairpins or G-triplexes do not act as distinct intermediates, even though some are occasionally sampled. We also discuss the challenges of applying enhanced sampling methodologies to such a multidimensional free-energy surface and address the force-field limitations.
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RNA G-quadruplexes emerge from a compacted coil-like ensemble via multiple pathwaysWork title
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2025Year of publication
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2025-08-23Full publication date if available
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Pavlína Pokorná, Vojtěch Mlýnský, Jiřı́ Šponer, Petr StadlbauerList of authors in order
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https://doi.org/10.1093/nar/gkaf872Publisher landing page
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goldOpen access status per OpenAlex
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