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ACS Chem Biol. 2013 Nov 15;8(11):2354-9. doi: 10.1021/cb4006062. Epub 2013 Oct 8.

Computational approaches to predicting the impact of novel bases on RNA structure and stability.

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Department of Chemistry, University of California-Davis , Davis, California 95616, United States.


The use of computational modeling techniques to gain insight into nucleobase interactions has been a challenging endeavor to date. Accurate treatment requires the tackling of many challenges but also holds the promise of great rewards. The development of effective computational approaches to predict the binding affinities of nucleobases and analogues can, for example, streamline the process of developing novel nucleobase modifications, which should facilitate the development of new RNAi-based therapeutics. This brief review focuses on available computational approaches to predicting base pairing affinity in RNA-based contexts such as nucleobase-nucleobase interactions in duplexes and nucleobase-protein interactions. The challenges associated with such modeling along with potential future directions for the field are highlighted.

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