期刊
SCIENTIFIC REPORTS
卷 10, 期 1, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41598-020-59774-x
关键词
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资金
- Swiss Center for Scientific Computing (CSCS) [s370]
- Italian Ministry of Education 'Funding for Investments of Base Research' (FIRB) [FIRB-IDEAS RBID082ATK]
- 'Programma Operativo Regionale' (POR) Calabria 'Fondo Sociale Europeo' (FSE) 2007-2013 HEMMAS Fellowship
- University Magna Graecia (UMG)
- PRIN 2017 research project Novel anticancer agents endowed with multitargeting mechanism of action [201744BN5T]
- Regione Campania-POR Campania FESR 2014/2020 [B61C17000070007, B61G18000470007]
An increasingly comprehension of the folding intermediate states of DNA G-quadruplexes (G4s) is currently an important scientific challenge, especially for the human telomeric (h-tel) G4s-forming sequences, characterized by a highly polymorphic nature. Despite the G-triplex conformation was proposed as one of the possible folding intermediates for the antiparallel and hybrid h-tel G4s, for the parallel h-tel topology with an all-anti guanine orientation, a vertical strand-slippage involving the G-triplets was proposed in previous works through microseconds-long standard molecular dynamics simulations (MDs). Here, in order to get further insights into the vertical strand-slippage and the folding intermediate states of the parallel h-tel G4s, we have carried out a Well-Tempered Metadynamics simulation (WT-MetaD), which allowed us to retrieve an ensemble of six G4s having two/G-tetrad conformations derived by the G-triplets vertical slippage. The insights highlighted in this work are aimed at rationalizing the mechanistic characterisation of the parallel h-tel G4 folding process.
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