Detailed Information on Publication Record
2015
Hairpins participating in folding of human telomeric sequence quadruplexes studied by standard and T-REMD simulations
STADLBAUER, Petr, Petra KUHROVÁ, Pavel BANÁŠ, Jaroslav KOČA, Giovanni BUSSI et. al.Basic information
Original name
Hairpins participating in folding of human telomeric sequence quadruplexes studied by standard and T-REMD simulations
Authors
STADLBAUER, Petr (203 Czech Republic), Petra KUHROVÁ (203 Czech Republic), Pavel BANÁŠ (203 Czech Republic), Jaroslav KOČA (203 Czech Republic, belonging to the institution), Giovanni BUSSI (380 Italy), Lukáš TRANTÍREK (203 Czech Republic, belonging to the institution), Michal OTYEPKA (203 Czech Republic) and Jiří ŠPONER (203 Czech Republic, guarantor, belonging to the institution)
Edition
Nucleic Acids Research, Oxford, Oxford University Press, 2015, 0305-1048
Other information
Language
English
Type of outcome
Článek v odborném periodiku
Field of Study
10600 1.6 Biological sciences
Country of publisher
United Kingdom of Great Britain and Northern Ireland
Confidentiality degree
není předmětem státního či obchodního tajemství
References:
Impact factor
Impact factor: 9.202
RIV identification code
RIV/00216224:14740/15:00086621
Organization unit
Central European Institute of Technology
UT WoS
000366410000016
Keywords in English
MOLECULAR-DYNAMICS SIMULATIONS; INTRAMOLECULAR DNA QUADRUPLEXES; PARTICLE MESH EWALD; AMBER FORCE-FIELD; G-TRACT LENGTH; NUCLEIC-ACIDS; REPLICA-EXCHANGE; K+ SOLUTION; ENERGY LANDSCAPE; STRUCTURAL DYNAMICS
Tags
International impact, Reviewed
Změněno: 5/4/2016 15:54, Mgr. Eva Špillingová
Abstract
V originále
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 understood by the kinetic partitioning mechanism with a set of deep competing minima on the folding landscape, with only a small fraction of molecules directly folding to the native fold. The landscape should further include non-specific collapse processes where the molecules move via diffusion and consecutive random rare transitions, which could, e.g. structure the propeller loops.
Links
ED1.1.00/02.0068, research and development project |
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