"1"^^ . . . "http://pubs.acs.org/doi/pdfplus/10.1021/ct400837p" . . "10" . "Jure\u010Dka, Petr" . . "14740" . . . . "18"^^ . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "14575" . "1" . . . . . . "RIV/00216224:14740/14:00075659" . "6"^^ . "000330142400044" . . . . "1549-9618" . . "Sugar-phosphate backbone is an electronically complex molecular segment imparting RNA molecules high flexibility and architectonic heterogeneity necessary for their biological functions. The structural variability of RNA molecules is amplified by the presence of the 2'-hydroxyl group, capable of forming multitude of intra- and intermolecular interactions. Bioinformatics studies based on X-ray structure database revealed that RNA backbone samples at least 46 substates known as rotameric families. The present study provides a comprehensive analysis of RNA backbone conformational preferences and 2'-hydroxyl group orientations. First, we create a benchmark database of estimated CCSD(T)/CBS relative energies of all rotameric families and test performance of dispersion-corrected DFT-D3 methods and molecular mechanics in vacuum and in continuum solvent. The performance of the DFT-D3 methods is in general quite satisfactory."@en . . "RIV/00216224:14740/14:00075659!RIV15-MSM-14740___" . "Zgarbov\u00E1, Marie" . "Otyepka, Michal" . . . "Sugar-phosphate backbone is an electronically complex molecular segment imparting RNA molecules high flexibility and architectonic heterogeneity necessary for their biological functions. The structural variability of RNA molecules is amplified by the presence of the 2'-hydroxyl group, capable of forming multitude of intra- and intermolecular interactions. Bioinformatics studies based on X-ray structure database revealed that RNA backbone samples at least 46 substates known as rotameric families. The present study provides a comprehensive analysis of RNA backbone conformational preferences and 2'-hydroxyl group orientations. First, we create a benchmark database of estimated CCSD(T)/CBS relative energies of all rotameric families and test performance of dispersion-corrected DFT-D3 methods and molecular mechanics in vacuum and in continuum solvent. The performance of the DFT-D3 methods is in general quite satisfactory." . "Energies and 2 '-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD Simulations"@en . . . "Ban\u00E1\u0161, Pavel" . . . "I, P(ED1.1.00/02.0068), P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(GAP208/12/1878)" . "Energies and 2 '-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD Simulations"@en . "Energies and 2 '-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD Simulations" . "10.1021/ct400837p" . "\u0160poner, Ji\u0159\u00ED" . "Energies and 2 '-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD Simulations" . "Journal of Chemical Theory and Computation" . . "[D5B413C39CD3]" . "Ml\u00E1dek, Arno\u0161t" . . "DENSITY-FUNCTIONAL THEORY; SUGAR-PHOSPHATE BACKBONE; QUANTUM-CHEMICAL CALCULATIONS; WATSON-CRICK/SUGAR-EDGE; GAUSSIAN-BASIS SETS; ACID BASE-PAIRS; GENERALIZED GRADIENT APPROXIMATION; CORRELATED MOLECULAR CALCULATIONS; NONEMPIRICAL AB-INITIO"@en .