Hairpins participating in folding of human telomeric sequence quadruplexes studied by standard and T-REMD simulations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33156984" target="_blank" >RIV/61989592:15310/15:33156984 - isvavai.cz</a>
Alternative codes found
RIV/68081707:_____/16:00456040 RIV/00216224:14740/15:00086621
Result on the web
<a href="http://nar.oxfordjournals.org/content/43/20/9626.full" target="_blank" >http://nar.oxfordjournals.org/content/43/20/9626.full</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1093/nar/gkv994" target="_blank" >10.1093/nar/gkv994</a>

Result language
angličtina
Original language name
Hairpins participating in folding of human telomeric sequence quadruplexes studied by standard and T-REMD simulations
Original language description
DNA G-hairpins are potential key structures participating in folding of human telomeric guanine quadruplexes (GQ). We examined their properties by standard MD simulations starting from the folded state and long T-REMD starting from the unfolded state, accumulating similar to 130 mu s of atomistic simulations. Antiparallel G-hairpins should spontaneously form in all stages of the folding to support lateral and diagonal loops, with sub-mu s scale rearrangements between them. We found no clear predisposition for direct folding into specific GQ topologies with specific syn/anti patterns. Our key prediction stemming from the T-REMD is that an ideal unfolded ensemble of the full GQ sequence populates all 4096 syn/anti combinations of its four G-stretches. The simulations can propose idealized folding pathways but we explain that such few-state pathways may be misleading. In the context of the available experimental data, the simulations strongly suggest that the GQ folding could be best unde
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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