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• W2000362387 abstract "Intracellular space is highly crowded with different biomolecules such as proteins, nucleic acids and ions. Therefore molecular crowding is a crucial factor in determining the structure, stability and function of G-quadruplexs. The effect of crowding on the DNA G-quadruplexes structure and stability has been studied by experimental methods, but it hasn’t been known how crowding agents stabilize the G-quadruplex structure in molecular level yet. Here, we present a molecular dynamics investigation over the effect of molecular crowding, imitated here by ethanol, on the stability of G-quadruplex structure both in presence and absence of stabilizing K+ cations. It was demonstrated that G-quadruplex structure in the water collapses in the absence of this cation, while ethanol stabilizes the structure of G-quadruplex by the excluded volume and decreases the water activity. The presence of ethanol can increase the stability of the Hoogsteen hydrogen bonds within the G-quartet. To understand the importance of cations, simulation has been performed on the cation containing G-quadruplex in the presence of ethanol with different concentrations. Molecular dynamics simulations of the structure and stability of human telomeric G-quadruplex in ethanol containing solution has enhanced our understanding on how the parallel-stranded G-quadruplex is affected in a condition where the water content is reduced." @default.
• W2000362387 created "2016-06-24" @default.
• W2000362387 creator A5020797123 @default.
• W2000362387 creator A5045556796 @default.
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• W2000362387 date "2015-01-01" @default.
• W2000362387 modified "2023-09-23" @default.
• W2000362387 title "Molecular crowding effects on conformation and stability of G-quadruplex DNA structure: Insights from molecular dynamics simulation" @default.
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• W2000362387 doi "https://doi.org/10.1016/j.jtbi.2014.09.015" @default.
• W2000362387 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25242297" @default.
• W2000362387 hasPublicationYear "2015" @default.
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