Spectroscopic studies of kinetically trapped conformations in the gas phase: the case of triply protonated bradykinin

2015 ◽  
Vol 17 (39) ◽  
pp. 25828-25836 ◽  
Author(s):  
Liudmila Voronina ◽  
Thomas R. Rizzo
Keyword(s):  
Gas Phase ◽  
Spectroscopic Studies ◽  
Conformational Space

We explore conformational space of triply protonated bradykinin. Three conformational families are mobility-separated and spectroscopically characterized. Kinetically trapped structures are identified via annealing.

scholarly journals The effects of solution additives and gas‐phase modifiers on the molecular environment and conformational space of common heme proteins

2019 ◽  
Vol 33 (5) ◽  
pp. 399-404 ◽  
Author(s):  
David Butcher ◽  
Jaroslava Miksovska ◽  
Mark E. Ridgeway ◽  
Melvin A. Park ◽  
Francisco Fernandez‐Lima
Keyword(s):  
Gas Phase ◽  
Heme Proteins ◽  
Conformational Space

scholarly journals Ruthenium trisbipyridine as a candidate for gas-phase spectroscopic studies in a Fourier transform mass spectrometer

2004 ◽  
Vol 18 (2) ◽  
pp. 387-396 ◽  
Author(s):  
Jill R. Scott ◽  
Jason E. Ham ◽  
Bill Durham ◽  
Paul L. Tremblay
Keyword(s):  
Fourier Transform ◽  
Gas Phase ◽  
Mass Spectrometer ◽  
Rate Constant ◽  
Optical Detection ◽  
Sinapinic Acid ◽  
Spectroscopic Studies ◽  
Fluorescence Lifetimes ◽  
Fourier Transform Mass Spectrometer

Metal polypyridines are excellent candidates for gas-phase optical experiments where their intrinsic properties can be studied without complications due to the presence of solvent. The fluorescence lifetimes of [Ru(bpy)3]1+trapped in an optical detection cell within a Fourier transform mass spectrometer were obtained using matrix-assisted laser desorption/ionization to generate the ions with either 2,5-dihydroxybenzoic acid (DHB) or sinapinic acid (SA) as matrix. All transients acquired, whether using DHB or SA for ion generation, were best described as approximately exponential decays. The rate constant for transients derived using DHB as matrix was 4×107s−1, while the rate constant using SA was 1×107s−1. Some suggestions of multiple exponential decay were evident although limited by the quality of the signals. Photodissociation experiments revealed that [Ru(bpy)3]1+generated using DHB can decompose to [Ru(bpy)2]1+, whereas ions generated using SA showed no decomposition. Comparison of the mass spectra with the fluorescence lifetimes illustrates the promise of incorporating optical detection with trapped ion mass spectrometry techniques.

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

scholarly journals Elucidating the multiple structures of pipecolic acid by rotational spectroscopy

2019 ◽  
Vol 21 (8) ◽  
pp. 4155-4161 ◽  
Author(s):  
A. Simão ◽  
C. Cabezas ◽  
I. León ◽  
E. R. Alonso ◽  
S. Mata ◽  
...  
Keyword(s):  
Amino Acid ◽  
Gas Phase ◽  
Theoretical Data ◽  
Pipecolic Acid ◽  
Conformational Space ◽  
Rotational Spectroscopy ◽  
Multiple Structures ◽  
First Time

The complex conformational space of the non-proteinogenic cyclic amino acid pipecolic acid has been explored in the gas phase for the first time, with 9 conformers characterized via a combination of CP-FTMW and LA-FTMW techniques, supported by theoretical data.

scholarly journals Structural characterization of nucleotide 5′-triphosphates by infrared ion spectroscopy and theoretical studies

2018 ◽  
Vol 20 (44) ◽  
pp. 28319-28330 ◽  
Author(s):  
Rianne E. van Outersterp ◽  
Jonathan Martens ◽  
Giel Berden ◽  
Jeffrey D. Steill ◽  
Jos Oomens ◽  
...  
Keyword(s):  
Gas Phase ◽  
Structural Properties ◽  
Structural Characterization ◽  
Spectroscopic Studies ◽  
Theoretical Studies ◽  
Ion Spectroscopy ◽  
Ir Spectroscopic

Gas-phase IR spectroscopic studies and supporting theoretical studies have been performed on adenosine 5′-triphosphate, cytosine 5′-triphosphate and guanosine 5′-triphosphate to elucidate the structural properties of the NTPs by focusing on the influence of the nucleobase and the extent of deprotonation.

scholarly journals Conformational Space of thePseudosaccharin Allyl Ether 3-(Allyloxy)-1,2-benzisothiazole 1,1-Dioxide in Gas Phase and in Rare Gas Matrices

2008 ◽  
Vol 112 (8) ◽  
pp. 1762-1772 ◽  
Author(s):  
Andrea Gómez-Zavaglia ◽  
Agnieszka Kaczor ◽  
Rui Almeida ◽  
Maria de Lurdes S. Cristiano ◽  
Rui Fausto
Keyword(s):  
Gas Phase ◽  
Conformational Space ◽  
Allyl Ether ◽  
Rare Gas

scholarly journals Valence anions of N-acetylproline in the gas phase: Computational and anion photoelectron spectroscopic studies

2011 ◽  
Vol 135 (11) ◽  
pp. 114301 ◽  
Author(s):  
Lidia Chomicz ◽  
Janusz Rak ◽  
Piotr Paneth ◽  
Michael Sevilla ◽  
Yeon Jae Ko ◽  
...  
Keyword(s):  
Gas Phase ◽  
Spectroscopic Studies

Polyalanine gas phase acidities determination and conformational space analysis by genetic algorithm assessment

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Gas Phase ◽  
Energy Surface ◽  
Conformational Space ◽  
Am1 Method ◽  
The One ◽  
Semi Empirical ◽  
Global And Local ◽  
Formation Energies ◽  
Good Agreement

The genetic algorithm, based on the Multi-Niche Crowding (MNC) method, coupled with the semi-empirical AM1 method is used to analyze the potential energy surface of some polypeptides containing cysteine. Calculating the formation energies of these systems in both neutral and deprotonated states, we deducted their enthalpy of deprotonation (ΔHacid) and we identified the types of rearrangement of these systems when isolated. Deprotonation occurs at the level of the alone acid site characterizing these peptides namely the thiol. The values obtained for the deprotonation enthalpies of polypeptides AlaCysNH2, Ala2CysNH2, Ala3CysNH2, Ala4CysNH2, CysAlaNH2 and CysAla2NH2 are in the order of 331.3 kcal/mol, 322.9 kcal/mol, 313.8 kcal/mol, 312.9 kcal/mol, 325.1 kcal/mol and 317.3 kcal/mol, respectively. The location of global and local minima of these polypeptides shows that they are rearranged in two forms of secondary structures namely helical and globular forms. The obtained results are in good agreement with the experimental ones, on the one hand, and with those from other methods in the theoretical calculation, on the other hand. Therefore, the N-cysteine is more acidic than their homologous C-Cysteine and for this series of plolyalanines, the acidity in the gas phase increased with the peptide chain length.

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