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Electronic Structure Studies of Interactions in Novel Nucleic Acid Systems: Functional RNA and Size Expanded DNAAuthors: Purshotam Sharma,Sitansh Sharma,Harjinder Singh,Abhijit Mitra Conference: Discussion meeting on Theoretical Chemistry (TCS-2009), Bangalore, January 18-22, 2009. Date: 2009-08-28 Report no: IIIT/TR/2009/101 AbstractCrystal structures of functional RNA molecules provide examples of a fascinating variety of base pairing interactions, 1, 2 most of which have no counterparts in DNA. Local base pairing interactions in double helical regions as well as tertiary interactions joining distant regions, play an important role in maintaining their three dimensional structures and in facilitating their functions. Suitably engineered RNA strands, and modified DNA containing size expanded nucleobases, are two important classes of molecules which have emerged as potential candidates for applications in nanobiotechnology and accurate atomic level description of their structures and interactions is essential for understanding their design principles. We describe results of our state of the art ab initio studies, augmented with structural analysis, on a range of novel RNA base pairs and on some interactions of metal clusters and cations with size expanded DNA bases and base pairs.3, 4 References: 1. P. Sharma, A. Mitra, S. Sharma, Harjinder Singh and D. Bhattacharyya J. Biomol. Struct. Dyn. 25(6), 2008, 709 732. 2. A. Mldek, P. Sharma, A. Mitra, D. Bhattacharyya, J. poner and J. E. poner. J. Phys. Chem. B (accepted). 3. P. Sharma, H. Singh, S. Sharma, H. Singh: J. Chem. Theory Comput. 3, 2007, 2301-2311. 4. P. Sharma, S. Sharma, H. Singh, A. Mitra: J. Biomol. Struct. Dyn. 27, 2009, 65-82. Centre for Computational Natural Sciences and Bioinformatics |
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