Chirality-Controlled Formation of β-Turn Secondary Structures in Short Peptide Chains: Gas-Phase Experiment versus Quantum Chemistry

2007 ◽  
Vol 119 (14) ◽  
pp. 2515-2518 ◽  
Author(s):  
Valérie Brenner ◽  
François Piuzzi ◽  
Iliana Dimicoli ◽  
Benjamin Tardivel ◽  
Michel Mons
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Secondary Structures ◽  
Short Peptide ◽  
Experiment Versus

Chirality-Controlled Formation of β-Turn Secondary Structures in Short Peptide Chains: Gas-Phase Experiment versus Quantum Chemistry

2007 ◽  
Vol 46 (14) ◽  
pp. 2463-2466 ◽  
Author(s):  
Valérie Brenner ◽  
François Piuzzi ◽  
Iliana Dimicoli ◽  
Benjamin Tardivel ◽  
Michel Mons
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Secondary Structures ◽  
Short Peptide ◽  
Experiment Versus

scholarly journals Secondary structures of short peptide chains in the gas phase:  Double resonance spectroscopy of protected dipeptides

2005 ◽  
Vol 122 (5) ◽  
pp. 054317 ◽  
Author(s):  
Wutharath Chin ◽  
Jean-Pierre Dognon ◽  
Clélia Canuel ◽  
François Piuzzi ◽  
Iliana Dimicoli ◽  
...  
Keyword(s):  
Gas Phase ◽  
Double Resonance ◽  
Secondary Structures ◽  
Resonance Spectroscopy ◽  
Short Peptide ◽  
Double Resonance Spectroscopy

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 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

Secondary structures of Val–Phe and Val–Tyr(Me) peptide chains in the gas phase: effect of the nature of the protecting groups

2005 ◽  
Vol 103 (11-12) ◽  
pp. 1579-1587 ◽  
Author(s):  
Wutharath Chin ◽  
Jean-Pierre Dognon ◽  
FranÇois Piuzzi ◽  
Iliana Dimicoli ◽  
Michel Mons *
Keyword(s):  
Gas Phase ◽  
Secondary Structures ◽  
Protecting Groups ◽  
Phase Effect

Studies on the structure and conformational flexibility of secondary structures in amyloid beta — A quantum chemical study

2020 ◽  
Vol 19 (06) ◽  
pp. 2050014
Author(s):  
Mahendiraprabu Ganesan ◽  
Selvarengan Paranthaman
Keyword(s):  
Gas Phase ◽  
Amyloid Beta ◽  
Density Functional ◽  
Conformational Transition ◽  
Intermolecular Hydrogen Bond ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Secondary Structures ◽  
Conformational Flexibility ◽  
Solution Phase

Density functional theory (DFT) calculations are performed to study the conformational flexibility of secondary structures in amyloid beta (A[Formula: see text]) polypeptide. In DFT, M06-2X/6-31[Formula: see text]G(d, p) method is used to optimize the secondary structures of 2LFM and 2BEG in gas phase and in solution phase. Our calculations show that the secondary structures are energetically more stable in solution phase than in gas phase. This is due to the presence of strong solvent interaction with the secondary structures considered in this study. Among the backbone [Formula: see text] and [Formula: see text] dihedral angles, [Formula: see text] varies significantly in sheet structure. This is due to the absence of intermolecular hydrogen bond (H-bond) interactions in sheets considered in this study. Our calculations show that the conformational transition of helix/coil to sheet or vice-versa is due to the floppiness of the amino acid residues. This is observed from the Ramachandran map of the studied secondary structures. Further, it is noted that the intramolecular H-bond interactions play a significant role in the conformational transition of secondary structures of A[Formula: see text].

An intraresidue H-bonding motif in selenocysteine and cysteine, revealed by gas phase laser spectroscopy and quantum chemistry calculations

2020 ◽  
Vol 22 (36) ◽  
pp. 20409-20420 ◽  
Author(s):  
Gildas Goldsztejn ◽  
Venkateswara Rao Mundlapati ◽  
Jérémy Donon ◽  
Benjamin Tardivel ◽  
Eric Gloaguen ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Laser Spectroscopy ◽  
Side Chain ◽  
Quantum Chemistry Calculations ◽  
Bonding Properties

Models of protein chains containing a seleno-cysteine (Sec) residue have been investigated by gas phase laser spectroscopy in order to document the effect of the H-bonding properties of the SeH group in the folding of the Sec side chain, by comparison with recent data on Ser- and Cys-containing sequences.

Equilibrium molecular structure and spectra of 6-methyl-1,5-diazabicyclo[3.1.0]hexane: joint analysis of gas phase electron diffraction, quantum chemistry, and spectroscopic data

2020 ◽  
Vol 22 (39) ◽  
pp. 22477-22492
Author(s):  
Leonid S. Khaikin ◽  
Georgiy G. Ageev ◽  
Anatoliy N. Rykov ◽  
Olga E. Grikina ◽  
Igor F. Shishkov ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Vibrational Spectra ◽  
Spectroscopic Data ◽  
Joint Analysis ◽  
Equilibrium Molecular Structure ◽  
First Time ◽  
Gas Phase Electron Diffraction

For the first time, the molecular structure of 6-methyl-1,5-diazabicyclo[3.1.0]hexane was determined and its NMR and vibrational spectra were studied.

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