How Do Size-Expanded DNA Nucleobases Enhance Duplex Stability? Computational Analysis of the Hydrogen-Bonding and Stacking Ability of xDNA Bases

2007 ◽  
Vol 111 (11) ◽  
pp. 2999-3009 ◽  
Author(s):  
Tom L. McConnell ◽  
Stacey D. Wetmore
Keyword(s):  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Duplex Stability ◽  
Dna Nucleobases

scholarly journals Doubly ionic hydrogen bond interactions within the choline chloride–urea deep eutectic solvent

2016 ◽  
Vol 18 (27) ◽  
pp. 18145-18160 ◽  
Author(s):  
Claire R. Ashworth ◽  
Richard P. Matthews ◽  
Tom Welton ◽  
Patricia A. Hunt
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Hydrogen Bond Interactions

Computational analysis indicates flexibility and diversity in the hydrogen bonding, but limited charge delocalisation, within the choline chloride–urea eutectic.

Computational analysis of the effect of [Tea][Ms] and [Tea][H2PO4] ionic liquids on the structure and stability of Aβ(17–42) amyloid fibrils

2021 ◽  
Vol 23 (11) ◽  
pp. 6695-6709
Author(s):  
D. Gobbo ◽  
A. Cavalli ◽  
P. Ballone ◽  
A. Benedetto
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Liquid Water ◽  
Computational Analysis ◽  
Amyloid Fibrils ◽  
Aβ Peptides ◽  
Structure And Stability ◽  
Water Solutions ◽  
Kinetics Of

Tight coordination of peptides by organic anions driven by hydrogen bonding affects the fibrillation kinetics of Aβ peptides in ionic liquid/water solutions.

Computational Approach to Unravel the Role of Hydrogen Bonding in the Interaction of NAMI-A with DNA Nucleobases and Nucleotides

2018 ◽  
Vol 122 (42) ◽  
pp. 8397-8411 ◽  
Author(s):  
Dharitri Das ◽  
Muntazir S Khan ◽  
Gayatree Barik ◽  
Vidya Avasare ◽  
Sourav Pal
Keyword(s):  
Hydrogen Bonding ◽  
Computational Approach ◽  
Dna Nucleobases

Effect of a Hydrogen Bonding Carboxamide Group on Universal Bases

2006 ◽  
Vol 71 (6) ◽  
pp. 899-911 ◽  
Author(s):  
Kathleen Too ◽  
Daniel M. Brown ◽  
Philipp Holliger ◽  
David Loakes
Keyword(s):  
Hydrogen Bonding ◽  
Nitro Group ◽  
Pyrrole Ring ◽  
Major Groove ◽  
Duplex Stability ◽  
Universal Bases

A number of aromatic universal base analogues have been described in the literature, but most are non-hydrogen bonding. We have examined the effect of introducing hydrogen bonding carboxamide groups onto the pyrrole ring of 5-nitroindole. The modified analogues retain universal base features, but there are no overall effects on duplex stability. This leads to the suggestion that the nitro group is within the hydrogen bonding face of the duplex, and the hydrogen bonding carboxamide group is in the duplex major groove.

A computational analysis of some diaryl ureas in relation to their observed crystalline hydrogen bonding patterns

1991 ◽  
Vol 1 (1) ◽  
pp. 75-87 ◽  
Author(s):  
Jane S. Murray ◽  
M. Edward Grice ◽  
Peter Politzer ◽  
Margaret C. Etter
Keyword(s):  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Bonding Patterns

scholarly journals Bifurcated Hydrogen Bonding and Asymmetric Fluctuations in a Carbohydrate Crystal Studied via X-ray Crystallography and Computational Analysis

2013 ◽  
Vol 117 (25) ◽  
pp. 7546-7553 ◽  
Author(s):  
Xibing He ◽  
Elizabeth Hatcher ◽  
Lars Eriksson ◽  
Göran Widmalm ◽  
Alexander D. MacKerell
Keyword(s):  
Hydrogen Bonding ◽  
Computational Analysis ◽  
X Ray ◽  
X Ray Crystallography

scholarly journals Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study

2019 ◽  
Vol 21 (11) ◽  
pp. 5989-5998 ◽  
Author(s):  
Thomas Forsting ◽  
Julia Zischang ◽  
Martin A. Suhm ◽  
Marco Eckhoff ◽  
Benjamin Schröder ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Computational Analysis

This is not how three imidazole molecules prefer to arrange, as a combined IR, Raman and computational analysis unambiguously shows.

scholarly journals Impacts of hydrogen bonding interactions with Np(v/vi)O2Cl4 complexes: vibrational spectroscopy, redox behavior, and computational analysis

2020 ◽  
Vol 49 (20) ◽  
pp. 6854-6866 ◽  
Author(s):  
Mikaela M. Pyrch ◽  
Jennifer L. Bjorklund ◽  
James M. Williams ◽  
Daniel L. Parr IV ◽  
Sara E. Mason ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Computational Analysis ◽  
Cyclic Voltammograms ◽  
Redox Behavior ◽  
Hydrogen Bonding Interactions ◽  
Solid State Materials

Crystallization of neptunyl(v) tetrachlorides over neptunyl(vi) species occurs simultaneously with charge assisted hydrogen bonding in our solid state materials, which we explored by DFT calculations, cyclic voltammograms, and Raman spectroscopy.

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