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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

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, ORCID}
Number of authors	5
Source Title	Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076 Roč. 12, č. 14 (2010), s. 3522-3534
Number 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

Number of the records: 1