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- W3115991602 abstract "I-Motif is a tetrameric cytosine-rich DNA structure with hemi-protonated cytosine: cytosine base pairs. Recent evidence showed that i-motif structures in human cells play regulatory roles in the genome. Therefore, characterization of novel i-motifs and investigation of their functional implication are urgently needed for comprehensive understanding of their roles in gene regulation. However, considering the complications of experimental investigation of i-motifs and the large number of putative i-motifs in the genome, development of an in silico tool for the characterization of i-motifs in the high throughput scale is necessary. We developed a novel computation method, MD-TSPC4, to predict the thermal stability of i-motifs based on molecular modeling and molecular dynamic simulation. By assuming that the flexibility of loops in i-motifs correlated with thermal stability within certain temperature ranges, we evaluated the correlation between the root mean square deviations (RMSDs) of model structures and the thermal stability as the experimentally obtained melting temperature (Tm). Based on this correlation, we propose an equation for Tm prediction from RMSD. We expect this method can be useful for estimating the overall structure and stability of putative i-motifs in the genome, which can be a starting point of further structural and functional studies of i-motifs." @default.
- W3115991602 created "2021-01-05" @default.
- W3115991602 creator A5001672348 @default.
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- W3115991602 date "2020-12-23" @default.
- W3115991602 modified "2023-10-16" @default.
- W3115991602 title "MD-TSPC4: Computational Method for Predicting the Thermal Stability of I-Motif" @default.
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- W3115991602 doi "https://doi.org/10.3390/ijms22010061" @default.
- W3115991602 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7793491" @default.
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- W3115991602 hasPublicationYear "2020" @default.
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