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• W2735639656 abstract "CAG trinucleotide repeats are known to cause 10 late-onset progressive neurodegenerative disorders as the repeats expand beyond a threshold, whereas GAC repeats are associated with skeletal dysplasias and expand from the normal five to a maximum of seven repeats. The TR secondary structure is believed to play a role in CAG expansions. We have carried out free energy and molecular dynamics studies to determine the preferred conformations of the A-A noncanonical pairs in (CAG)n and (GAC)n trinucleotide repeats (n = 1, 4) and the consequent changes in the overall structure of the RNA and DNA duplexes. We find that the global free energy minimum corresponds to A-A pairs stacked inside the core of the helix with anti-anti conformations in RNA and (high-anti)-(high-anti) conformations in DNA. The next minimum corresponds to anti-syn conformations, whereas syn-syn conformations are higher in energy. Transition rates of the A-A conformations are higher for RNA than DNA. Mechanisms for these various transitions are identified. Additional structural and dynamical aspects of the helical conformations are explored, with a focus on contrasting CAG and GAC duplexes. The neutralizing ion distribution around the noncanonical pairs is described." @default.
• W2735639656 created "2017-07-21" @default.
• W2735639656 creator A5001101043 @default.
• W2735639656 creator A5012814261 @default.
• W2735639656 creator A5051331539 @default.
• W2735639656 creator A5067360381 @default.
• W2735639656 date "2017-07-01" @default.
• W2735639656 modified "2023-10-01" @default.
• W2735639656 title "Structure and Dynamics of DNA and RNA Double Helices of CAG and GAC Trinucleotide Repeats" @default.
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• W2735639656 doi "https://doi.org/10.1016/j.bpj.2017.05.041" @default.
• W2735639656 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5510815" @default.
• W2735639656 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28700917" @default.
• W2735639656 hasPublicationYear "2017" @default.
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