Number of the records: 1

On the geometry and electronic structure of the As-DNA backbone

SYSNO ASEP	0366151
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	On the geometry and electronic structure of the As-DNA backbone
Author(s)	Mládek, Arnošt (BFU-R) Šponer, Jiří (BFU-R)_{RID, ORCID} Sumpter, B.G. (US) Fuentes-Cabrera, M. (US) Šponer, Judit E. (BFU-R)_{RID, ORCID}
Number of authors	5
Source Title	Journal of Physical Chemistry Letters. - : American Chemical Society - ISSN 1948-7185 Roč. 2, č. 5 (2011), s. 389-392
Number of pages	4 s.
Language	eng - English
Country	US - United States
Keywords	quantum chemistry ; DFT ; backbone
Subject RIV	BO - Biophysics
R&D Projects	LC06030 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	IAA400040802 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
	GAP208/10/2302 GA ČR - Czech Science Foundation (CSF)
	GA203/09/1476 GA ČR - Czech Science Foundation (CSF)
	GAP208/11/1822 GA ČR - Czech Science Foundation (CSF)
	GD203/09/H046 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z50040507 - BFU-R (2005-2011)
	AV0Z50040702 - BFU-R (2007-2013)
UT WOS	000288053900009
DOI	10.1021/jz200015n
Annotation	High-level quantum chemical calculations have been applied to investigate the geometry and electronic properties of the arsenate analogue of the DNA backbone. The optimized geometries as well as hyperconjugation effects along the C30-O30-X-O50-C50 linkage (X=P,As) exhibit a remarkable similarity for both arsenates and phosphates.
Workplace	Institute of Biophysics
Contact	Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244
Year of Publishing	2012

Number of the records: 1