Keyword search (4,164 papers available)

"Muchall HM" Authored Publications:

Title Authors PubMed ID
1 Electronic Effects on the Self-Assembly of Monolayers from Surfactants Possessing Aromatic Headgroups Gaba JH; DeWolf CE; Muchall HM; 41687123
CHEMBIOCHEM
2 Core charge of imidazolium annulated triphenylene derivatives induces discotic columnar mesomorphism Chen S; Taing H; Ahmida M; He HY; Carr A; Muchall HM; Eichhorn SH; 39315415
CERMM
3 New insights into the use of (TD-)DFT for geometries and electronic structures of constrained pi-stacked systems: [n.n]paracyclophanes Kamya PR; Muchall HM; 19055395
CHEMBIOCHEM
4 From inert to explosive, the hydrolytic reactivity of R-NSO compounds understood: a computational study Ivanova EV; Muchall HM; 21428403
CERMM
5 Revisiting the effects of sequence and structure on the hydrogen bonding and π-stacking interactions in nucleic acids Kamya PR; Muchall HM; 21721560
CHEMBIOCHEM
6 Substituent effects in the absorption spectra of phenol radical species: origin of the redshift caused by 3,5-dimethoxyl substitution Zhang L; Muchall HM; Peslherbe GH; 23216064
CHEMBIOCHEM

 

Title:Revisiting the effects of sequence and structure on the hydrogen bonding and π-stacking interactions in nucleic acids
Authors:Kamya PRMuchall HM
Link:https://pubmed.ncbi.nlm.nih.gov/21721560/
DOI:10.1021/jp203918z
Publication:The journal of physical chemistry. A
Keywords:
PMID:21721560 Category: Date Added:2011-07-05
Dept Affiliation: CHEMBIOCHEM
1 Centre for Research in Molecular Modeling and Department of Chemistry and Biochemistry, Concordia University, Montréal, Québec, Canada.

Description:

Calculated electron densities from PBE0/6-31+G(d,p) were analyzed with respect to the hydrogen bonding within a nucleic acid base pair and the p-stacking between sets of base pairs. From published X-ray crystallographic data, base pairs were isolated from a total of 11 DNA and RNA duplexes, and their experimental geometry was maintained throughout the analyses. Focusing solely on Watson-Crick base pairs, from the values of the electron density between interacting nuclei (at the bond critical points), we provide quantitative data on individual weak interactions. For hydrogen bonding, in addition to quantifying the scissoring effect in GC base pairs, the origin of the controversy around the relative stability of AT and AU base pairs is identified and resolved. Thus, it is illustrated how the conclusion as to their relative stability rests on the specific choice of oligonucleotides compared. For p-stacking, sequence effects for tandem AT base pairs are captured, quantified, and explained, and the greater sensitivity of GC, over AT, sequences to the rise parameter is established. The results presented here show that, from experimental geometries and their electron densities, previously determined effects of the sequence and structure of a duplex on the stabilizing interactions can be captured, quantified, and traced back to the geometry of the base pairs.





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