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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
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SYSNO ASEP 0326978 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS 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 Title Rovnováha přitahování a odpuzování při stackingu bází nukleových kyselin: CSSD(T)/kompletní-basis limit set výpočty dimerů uracilu a srovnání s popisem pomocí silového pole Author(s) Morgado, C.A. (CL)
Jurečka, P. (CZ)
Svozil, Daniel (BFU-R)
Hobza, Pavel (UOCHB-X) RID, ORCID
Šponer, Jiří (BFU-R) RID, ORCIDSource Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 5, č. 6 (2009), s. 1524-1544Number of pages 21 s. Language eng - English Country US - United States Keywords quantum chemical calculations ; nucleic acids ; force field Subject RIV BO - Biophysics R&D Projects IAA400040802 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA400550701 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) LC06030 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z50040507 - BFU-R (2005-2011) AV0Z50040702 - BFU-R (2007-2013) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000266865000009 DOI 10.1021/ct9000125 Annotation 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. Workplace Institute of Biophysics Contact Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Year of Publishing 2010
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