Local NH–π interactions involving aromatic residues of proteins: influence of backbone conformation and ππ* excitation on the π H-bond strength, as revealed from studies of isolated model peptides

2016 ◽  
Vol 18 (43) ◽  
pp. 29969-29978 ◽  
Author(s):  
Woon Yong Sohn ◽  
Valérie Brenner ◽  
Eric Gloaguen ◽  
Michel Mons
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Chemistry ◽  
Bond Strength ◽  
Gas Phase ◽  
Aromatic Residues ◽  
Π Interactions ◽  
Backbone Conformation ◽  
Model Peptides

Gas phase conformer-selective IR spectroscopy combined and relevant quantum chemistry methods document the NH–π interactions in Phe residues.

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

1998 ◽  
Vol 102 (24) ◽  
pp. 4694-4702 ◽  
Author(s):  
Grant D. Smith ◽  
Chakravarthy Ayyagari ◽  
Richard L. Jaffe ◽  
Matthew Pekny ◽  
Aaron Bernarbo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Simulation Study ◽  
Dynamics Simulation

Gas-phase models of γ turns: Effect of side-chain/backbone interactions investigated by IR/UV spectroscopy and quantum chemistry

2005 ◽  
Vol 123 (8) ◽  
pp. 084301 ◽  
Author(s):  
Wutharath Chin ◽  
François Piuzzi ◽  
Jean-Pierre Dognon ◽  
Iliana Dimicoli ◽  
Michel Mons
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Uv Spectroscopy ◽  
Side Chain ◽  
Phase Models

scholarly journals Discrimination of patterns of N-acetylation in chitooligosaccharides by gas phase IR spectroscopy integrated to mass spectrometry

2017 ◽  
Vol 89 (9) ◽  
pp. 1349-1357 ◽  
Author(s):  
Jasper Wattjes ◽  
Baptiste Schindler ◽  
Stéphane Trombotto ◽  
Laurent David ◽  
Bruno M. Moerschbacher ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Ir Spectroscopy ◽  
Gas Phase ◽  
Dimensional Analysis ◽  
Unique Combination ◽  
Structural Detail ◽  
Chitosan Oligosaccharides ◽  
Infra Red ◽  
Rapid Discrimination ◽  
Gas Phase Spectroscopy

AbstractWe propose a novel, bi-dimensional analysis of partially N-acetylated chitosan oligosaccharides based on gas phase Infra-Red spectroscopy integrated to mass spectrometry (MS). By providing simultaneously MS and IR fingerprints, this approach combines the advantages of MS with the refined structural detail offered by gas phase spectroscopy and provides robust signatures for the rapid discrimination of the patterns of N-acetylation. Four mono-N-deacetylated and two doubly-N-deacetylated chitosan tetramer standards with well-defined patterns of acetylation were produced and analyzed by IR integrated to MS. We show that each sequence displays a unique combination of MS and IR fingerprints, thus offering a rapid diagnostic for the pattern of acetylation without the need for reducing end labeling.

A Zinc(II)-Silver(I) Bimetallic Coordination Polymer Assembled Through Argentophilic and π-π Interactions, f[Zn(phen)2(H2O) {Ag(CN)2g][Ag(CN)2]·MeOH}n (phen=1,10-Phenanthroline)

2013 ◽  
Vol 68 (2) ◽  
pp. 161-167 ◽  
Author(s):  
Muhammad Monim-ul-Mehbooba ◽  
Muhammad Ramzan ◽  
Tobias Rüffe ◽  
Heinrich Lang ◽  
Shafqat Naddem ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Ir Spectroscopy ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography ◽  
3D Network ◽  
Argentophilic Interactions

A cyanido-bridged Zn(II)-Ag(I) bimetallic coordination polymer, {[Zn(phen)2(H2O){Ag(CN)2}] [Ag(CN)2]·MeOH}n (1), was prepared using ZnCl2, 1,10-phenanthroline (phen) and K[Ag(CN)2] and characterized by IR spectroscopy, thermal analysis and X-ray crystallography. The crystal structure of 1 consists of dinuclear [Zn(phen)2(H2O){Ag(CN)2}]+ cations, [Ag(CN)2]- anions and a methanol molecule. The non-coordinated [Ag(CN)2]- anions are linked to the [Zn(phen)2(H2O){Ag(CN)2}]+ complex cations through argentophilic interactions leading to the formation of chains. The chains are connected by hydrogen bonds and π-π interactions to give a 3D network.

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

Structural analysis and probing the conformational space of dansylamide by means of gas-phase electron diffraction and quantum chemistry

2018 ◽  
Vol 29 (3) ◽  
pp. 823-835 ◽  
Author(s):  
Marwan Dakkouri ◽  
Georgiy Girichev ◽  
Nina Giricheva ◽  
Vjacheslav Petrov ◽  
Valentina Petrova
Keyword(s):  
Structural Analysis ◽  
Electron Diffraction ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Conformational Space ◽  
Gas Phase Electron Diffraction
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