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- W2040413013 abstract "The human telomeric DNA sequence with four repeats can fold into a parallel-stranded propeller-type topology. NMR structures solved under molecular crowding experiments correlate with the crystal structures found with crystal-packing interactions that are effectively equivalent to molecular crowding. This topology has been used for rationalization of ligand design and occurs experimentally in a number of complexes with a diversity of ligands, at least in the crystalline state. Although G-quartet stems have been well characterized, the interactions of the TTA loop with the G-quartets are much less defined. To better understand the conformational variability and structural dynamics of the propeller-type topology, we performed molecular dynamics simulations in explicit solvent up to 1.5 μs. The analysis provides a detailed atomistic account of the dynamic nature of the TTA loops highlighting their interactions with the G-quartets including formation of an A:A base pair, triad, pentad and hexad. The results present a threshold in quadruplex simulations, with regards to understanding the flexible nature of the sugar-phosphate backbone in formation of unusual architecture within the topology. Furthermore, this study stresses the importance of simulation time in sampling conformational space for this topology." @default.
- W2040413013 created "2016-06-24" @default.
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- W2040413013 date "2013-01-03" @default.
- W2040413013 modified "2023-10-16" @default.
- W2040413013 title "Conformational dynamics of the human propeller telomeric DNA quadruplex on a microsecond time scale" @default.
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- W2040413013 doi "https://doi.org/10.1093/nar/gks1331" @default.
- W2040413013 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3575793" @default.
- W2040413013 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23293000" @default.
- W2040413013 hasPublicationYear "2013" @default.
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