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• W2055661937 endingPage "981" @default.
• W2055661937 startingPage "968" @default.
• W2055661937 abstract "The solution structure and dynamical properties of the potassium-stabilized, hairpin dimer quadruplex formed by the oligonucleotide d(G3T4G3) have been elucidated by a combination of high-resolution NMR and molecular dynamics simulations. Refinement calculations were carried out both in vacuo, without internally coordinated K+ cations, and in explicit water, with internally coordinated K+ cations. In the latter case, the electrostatic interactions were calculated using the particle mesh Ewald (PME) method. The NMR restraints indicate that the K+ quadruplex has a folding arrangement similar to that formed by the same oligonucleotide in the presence of sodium, but with significant local differences. Unlike the Na+ quadruplex, the thymine loops found in K+ exhibit considerable flexibility, and appear to interconvert between two preferred conformations. Furthermore, the NMR evidence points toward K+-stabilized guanine quartets of slightly larger diameter relative to the Na+-stabilized structure. The characteristics of the quartet stem are greatly affected by the modeling technique employed: caged cations alter the size and symmetry of the quartets, and explicit water molecules form hydration spines within the grooves. These results provide insight into those factors that determine the overall stability of hairpin dimer quadruplexes and the effects of different cations in modulating the relative stability of the dimeric hairpin and linear, four-stranded, quadruplex forms." @default.
• W2055661937 created "2016-06-24" @default.
• W2055661937 creator A5002418169 @default.
• W2055661937 creator A5032510435 @default.
• W2055661937 creator A5089836850 @default.
• W2055661937 date "1998-08-01" @default.
• W2055661937 modified "2023-10-14" @default.
• W2055661937 title "NMR Structure Refinement and Dynamics of the K+-[d(G3T4G3)]2 Quadruplex via Particle Mesh Ewald Molecular Dynamics Simulations" @default.
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• W2055661937 doi "https://doi.org/10.1016/s0006-3495(98)77585-x" @default.
• W2055661937 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1299770" @default.
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