MORGADO, Claudio, Petr JUREČKA, Daniel SVOZIL, Pavel HOBZA a Jiří ŠPONER. Balance of Attraction and Repulsion in Nucleic Acid Base Stacking: CCSD(T)/Complete Basis Set Limit Calculations on Uracil Dimer and a Comparison with the Force Field Description. Journal of Chemical Theory and Computation. 2009, roč. 5, č. 1, s. 1524-1544. ISSN 1549-9618. |
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@article{842427, author = {Morgado, Claudio and Jurečka, Petr and Svozil, Daniel and Hobza, Pavel and Šponer, Jiří}, article_number = {1}, keywords = {quantum chemical calculations; nucleic acids; force field}, language = {eng}, issn = {1549-9618}, journal = {Journal of Chemical Theory and Computation}, title = {Balance of Attraction and Repulsion in Nucleic Acid Base Stacking: CCSD(T)/Complete Basis Set Limit Calculations on Uracil Dimer and a Comparison with the Force Field Description}, volume = {5}, year = {2009} }
TY - JOUR ID - 842427 AU - Morgado, Claudio - Jurečka, Petr - Svozil, Daniel - Hobza, Pavel - Šponer, Jiří PY - 2009 TI - Balance of Attraction and Repulsion in Nucleic Acid Base Stacking: CCSD(T)/Complete Basis Set Limit Calculations on Uracil Dimer and a Comparison with the Force Field Description JF - Journal of Chemical Theory and Computation VL - 5 IS - 1 SP - 1524-1544 EP - 1524-1544 SN - 15499618 KW - quantum chemical calculations KW - nucleic acids KW - force field N2 - We have carried out reference quantum-chemical calculations for about 100 geometries of the uracil dimer in stacked conformations. The calculations have been specifically aimed at geometries with unoptimized distances between the monomers. Apart form quantum-chemical calculations we have carried out calculations based molecular mechanics, as well. ER -
MORGADO, Claudio, Petr JUREČKA, Daniel SVOZIL, Pavel HOBZA a Jiří ŠPONER. Balance of Attraction and Repulsion in Nucleic Acid Base Stacking: CCSD(T)/Complete Basis Set Limit Calculations on Uracil Dimer and a Comparison with the Force Field Description. \textit{Journal of Chemical Theory and Computation}. 2009, roč.~5, č.~1, s.~1524-1544. ISSN~1549-9618.
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