Linked Life Data

18380490

Source:http://linkedlifedata.com/resource/pubmed/id/18380490

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
18
pubmed:dateCreated
2008-5-1
pubmed:abstractText
The structure and energy of A-tetrads with N6-H6...N3 H-bonds was studied using B3LYP and BH&H density functional theory. The planar A-tetrad with C(4h) symmetry is more stable than the nonplanar structures at C4 and S4 symmetry. This structure corresponds to a local energy minimum. The energies of the structures with N6-H6...N1 and N6-H6...N7 H-bonds studied previously are of similar magnitude. Structures of A-tetrad complexes with sodium and potassium were most stable at S4 symmetry, and similarly, sandwich complexes consisting of two tetrads and a single cation were most stable at S8 symmetry. Relative energies of sandwich complexes with different symmetries obtained with the B3LYP and BH&H methods were quite different. BH&H overestimates the interaction energies between hydrogen-bonded neighbor bases relative to B3LYP.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
8
pubmed:volume
112
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
4336-41
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Density functional study of adenine tetrads with N6-H6...N3 hydrogen bonds.
pubmed:affiliation
Revotar Biopharmaceuticals AG, Neuendorfstrasse 24a, D-16761 Hennigsdorf, Germany. m.meyer@ revotar-ag.de
pubmed:publicationType
Journal Article