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Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
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SYSNO ASEP 0345379 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions Author(s) Morgado, Claudio A. (BFU-R)
Jurečka, P. (CZ)
Svozil, D. (CZ)
Hobza, P. (CZ)
Šponer, Jiří (BFU-R) RID, ORCIDNumber of authors 5 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 14 (2010), s. 3522-3534Number of pages 13 s. Language eng - English Country GB - United Kingdom Keywords quantum chemistry ; stacking ; force field Subject RIV BO - Biophysics R&D Projects IAA400040802 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GA203/09/1476 GA ČR - Czech Science Foundation (CSF) LC06030 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z50040507 - BFU-R (2005-2011) AV0Z50040702 - BFU-R (2007-2013) UT WOS 000275938200021 DOI 10.1039/b924461a Annotation We have performed reference quantum-chemical calculations for about 130 structures of adenine dimers in stacked conformations, with special attention given to dimers that are either vertically compressed (parallel structures) or contain close interatomic contacts (non-parallel structures). Workplace Institute of Biophysics Contact Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Year of Publishing 2011
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