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Design, Decode, and Disrupt: Understanding Modified Nucleic Acids through Computational Chemistry

Nucleic acids are the most basic molecules of life, being tasked with storing and transmitting genetic information in all living organisms. Both DNA and RNA are composed of fundamental building blocks that each include a nucleobase (A, G, C, T/U), sugar ([deoxy]ribose), and phosphate moiety. To enhance nucleic acid programmability and stability, and aid the formation of functional 3D shapes, nucleotides are commonly modified in nature. Indeed, DNA nucleobases are methylated to control gene expression, while the identification of hundreds of distinct modifications in RNA has led to the emerging field of epitranscriptomics. Furthermore, the ease of synthesis of nucleic acids functionalized at any nucleobase, sugar, or phosphate site, as well as the ability of modifications to impact pairing, chemical stability, conformation, and interactions with proteins, has led to the development of a wealth of unique modifications with far-reaching applications. For example, modified nucleic acids have been designed for medicinal uses such as drugs, vaccines, bioprobes, antimicrobials and tissue engineering, as well as for nanomaterials to build nanowires, nanomachines and nanorobots. 

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