Characterization of the Monovalent Ion Position and Hydrogen-Bond Network in Guanine Quartets by DFT Calculations of NMR Parameters

2005 ◽  
Vol 11 (20) ◽  
pp. 6064-6079 ◽  
Author(s):  
Tanja van Mourik ◽  
Andrew J. Dingley
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Hydrogen Bond Network ◽  
Nmr Parameters ◽  
Monovalent Ion ◽  
Bond Network

In silico design of adamantane derived organic superbases with an extended hydrogen bond network and their use as molecular containers for the storage of H2 and CO2

RSC Advances ◽  
2015 ◽  
Vol 5 (124) ◽  
pp. 102247-102255 ◽  
Author(s):  
Krishnendu Khamaru ◽  
Bishwajit Ganguly
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
In Silico ◽  
Gas Storage ◽  
Adamantane Derivatives ◽  
Hydrogen Bond Network ◽  
In Silico Design ◽  
Bond Network

DFT calculations predicted that amine substituted adamantane derivatives can function as organic superbases and can be used for gas storage.

scholarly journals ENDOR Spectroscopy and DFT Calculations: Evidence for the Hydrogen-Bond Network Within α2 in the PCET of E. coli Ribonucleotide Reductase

2012 ◽  
Vol 134 (42) ◽  
pp. 17661-17670 ◽  
Author(s):  
Tomislav Argirević ◽  
Christoph Riplinger ◽  
JoAnne Stubbe ◽  
Frank Neese ◽  
Marina Bennati
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Ribonucleotide Reductase ◽  
Hydrogen Bond Network ◽  
E Coli ◽  
Endor Spectroscopy ◽  
Bond Network

scholarly journals Resonance Raman characterization of archaeal and bacterial Rieske protein variants with modified hydrogen bond network around the [2Fe-2S] center

2006 ◽  
Vol 15 (8) ◽  
pp. 2019-2024 ◽  
Author(s):  
Toshio Iwasaki ◽  
Asako Kounosu ◽  
Derrick R.J. Kolling ◽  
Sangmoon Lhee ◽  
Antony R. Crofts ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Resonance Raman ◽  
Hydrogen Bond Network ◽  
Rieske Protein ◽  
Bond Network ◽  
Protein Variants ◽  
Raman Characterization

Hydrogen-bond network in liquid ethylene glycol as studied by neutron scattering and DFT calculations

2016 ◽  
Vol 220 ◽  
pp. 527-539 ◽  
Author(s):  
Hafedh Abdelmoulahi ◽  
Houcine Ghalla ◽  
Salah Nasr ◽  
Mohamed Bahri ◽  
Marie-Claire Bellissent-Funel
Keyword(s):  
Hydrogen Bond ◽  
Ethylene Glycol ◽  
Dft Calculations ◽  
Neutron Scattering ◽  
Hydrogen Bond Network ◽  
Bond Network
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