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On the geometry and electronic structure of the As-DNA backbone
- 1.0366151 - BFÚ 2012 RIV US eng J - Journal Article
Mládek, Arnošt - Šponer, Jiří - Sumpter, B.G. - Fuentes-Cabrera, M. - Šponer, Judit E.
On the geometry and electronic structure of the As-DNA backbone.
Journal of Physical Chemistry Letters. Roč. 2, č. 5 (2011), s. 389-392. ISSN 1948-7185
R&D Projects: GA MŠMT(CZ) LC06030; GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GAP208/10/2302; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GAP208/11/1822; GA ČR(CZ) GD203/09/H046
Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702
Keywords : quantum chemistry * DFT * backbone
Subject RIV: BO - Biophysics
Impact factor: 6.213, year: 2011
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.
Permanent Link: http://hdl.handle.net/11104/0201226
Number of the records: 1