Theoretical analysis of noncanonical base pairing interactions in RNA molecules.

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dc.contributor.authorBhattacharyya, Dhananjayen_US
dc.contributor.authorKoripella, Siv Chanden_US
dc.contributor.authorMitra, Abhijiten_US
dc.contributor.authorRajendran, Vijay Babuen_US
dc.contributor.authorSinha, Bhabdyutien_US
dc.date.accessioned2007-08-05en_US
dc.date.accessioned2009-06-01T14:27:00Z
dc.date.available2007-08-05en_US
dc.date.available2009-06-01T14:27:00Z
dc.date.issued2007-08-05en_US
dc.description.abstractNoncanonical base pairs in RNA have strong structural and functional implications but are currently not considered for secondary structure predictions. We present results of comparative ab initio studies of stabilities and interaction energies for the three standard and 24 selected unusual RNA base pairs reported in the literature. Hydrogen added models of isolated base pairs, with heavy atoms frozen in their 'away from equilibrium' geometries, built from coordinates extracted from NDB, were geometry optimized using HF/6-31G** basis set, both before and after unfreezing the heavy atoms. Interaction energies, including BSSE and deformation energy corrections, were calculated, compared with respective single point MP2 energies, and correlated with occurrence frequencies and with types and geometries of hydrogen bonding interactions. Systems having two or more N-H...O/N hydrogen bonds had reasonable interaction energies which correlated well with respective occurrence frequencies and highlighted the possibility of some of them playing important roles in improved secondary structure prediction methods. Several of the remaining base pairs with one N-H...O/N and/or one C-H...O/N interactions respectively, had poor interaction energies and negligible occurrences. High geometry variations on optimization of some of these were suggestive of their conformational switch like characteristics.en_US
dc.description.affiliationBiophysics Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700 064, India. dhananjay.bhattacharyya@saha.ac.inen_US
dc.identifier.citationBhattacharyya D, Koripella SC, Mitra A, Rajendran VB, Sinha B. Theoretical analysis of noncanonical base pairing interactions in RNA molecules. Journal of Biosciences. 2007 Aug; 32(5): 809-25en_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/110836
dc.language.isoengen_US
dc.source.urihttps://www.ias.ac.in/jbiosci/index.htmlen_US
dc.subject.meshBase Pairingen_US
dc.subject.meshComputer Simulationen_US
dc.subject.meshHydrogen Bondingen_US
dc.subject.meshModels, Chemicalen_US
dc.subject.meshNucleic Acid Conformationen_US
dc.subject.meshQuantum Theoryen_US
dc.subject.meshRNA --chemistryen_US
dc.titleTheoretical analysis of noncanonical base pairing interactions in RNA molecules.en_US
dc.typeComparative Studyen_US
dc.typeJournal Articleen_US
dc.typeResearch Support, Non-U.S. Gov'ten_US
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