scholarly journals Conformational Preferences of Cyclopentane‐Based Oligo‐δ‐peptides in the Gas Phase and in Solution

ChemPlusChem ◽  
2021 ◽  
Author(s):  
Hae Sook Park ◽  
Young Kee Kang
Keyword(s):  
Gas Phase ◽  
Conformational Preferences

Spectroscopy and conformational preferences of gas-phase helices

2009 ◽  
Vol 11 (1) ◽  
pp. 125-132 ◽  
Author(s):  
Jaime A. Stearns ◽  
Caroline Seaiby ◽  
Oleg V. Boyarkin ◽  
Thomas R. Rizzo
Keyword(s):  
Gas Phase ◽  
Conformational Preferences

Trifluoromethylated Compounds with SiNN and SiON Backbone, and the Crystal Structures of Trimethyl- and Trichloro(trifluoromethyl)silane

2009 ◽  
Vol 64 (1) ◽  
pp. 83-92 ◽  
Author(s):  
Markus Woski ◽  
Norbert W. Mitzel
Keyword(s):  
Gas Phase ◽  
Solution Nmr ◽  
X Ray Diffraction ◽  
Experimental Ir ◽  
In Situ Techniques ◽  
Quantum Chemical Methods ◽  
Conformational Preferences ◽  
Donor Acceptor ◽  
Solid State Structures

The reaction of (F3C)Cl2SiCl3 with the lithiated hydrazine LiN(Me)NMe2 gives the compound (F3C)Cl2SiN(Me)NMe2 (1) and in traces Cl3SiN(Me)NMe2 (2). The reactions with LiN(SiMe3)NMe2 and LiONMe2 give (F3C)Cl2SiN(SiMe3)NMe2 (4) and (F3C)Cl2SiONMe2 (5), respectively. The compounds were characterised by multinuclear solution NMR, gas-phase IR spectroscopy and mass spectrometry. Information about conformational preferences of 1 and 4 can be extracted by comparing experimental IR spectra with those calculated by quantum chemical methods (B3LYP/6-311G**). The former show the gas phase of the β -donor-acceptor silanes 1 and 4 to be dominated by the anti conformations, while the calculations show a preference for the gauche conformers. The crystal structure of Cl3SiN(Me)NMe2 (2) has been determined. The solid-state structures of the Ruppert reagent F3C-SiMe3 (1) and its chlorine analogue F3C-SiCl3 (2) have also been determined by X-ray diffraction of single crystals grown by in situ techniques.

CONFORMATIONAL PREFERENCES OF N-ACETYL–GLYCINE–GLYCINE–N′-METHYLAMIDE: A THEORETICAL STUDY

2009 ◽  
Vol 08 (05) ◽  
pp. 799-811 ◽  
Author(s):  
HO-JIN LEE ◽  
HYUN-MEE PARK ◽  
KANG-BONG LEE
Keyword(s):  
Protein Folding ◽  
Force Field ◽  
Gas Phase ◽  
Relative Position ◽  
Theoretical Study ◽  
Minimum Energy ◽  
Energy Profile ◽  
Model Peptide ◽  
Conformational Preferences ◽  
Peptide Models

The conformational preferences of peptide models have been investigated to understand the protein folding mechanism and to develop the force field. Here, we report the minimum energy conformations for a model peptide, N-acetyl–glycine–glycine–N′-methylamide ( Ac–1Gly–2Gly–NHMe(I) ) at the HF/3-21G, HF/6-31G*, and the B3LYP/6-31G* level of theory. At the B3LYP/6-31G* level, the 31 minima were identified and the 10 β-turn structures among the minima were observed in gas-phase. The conformational preferences of Gly residue in the model peptide, I depend on its relative position and conformation of neighboring Gly residue. The Gly residue in this model dipeptide has an asymmetric energy profile as one of Gly residue adopts a specific conformation. This study sheds some lights on understanding the unique conformational preferences of Gly residue in protein including two consecutive Gly residues.

scholarly journals Effects of charge states, charge sites and side chain interactions on conformational preferences of a series of model peptide ions

The Analyst ◽  
2015 ◽  
Vol 140 (20) ◽  
pp. 6933-6944 ◽  
Author(s):  
Chunying Xiao ◽  
Lisa M. Pérez ◽  
David H. Russell
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gas Phase ◽  
Dynamics Simulation ◽  
Side Chain ◽  
Peptide Ions ◽  
Conformational Preference ◽  
Model Peptide ◽  
Factors Affecting ◽  
Conformational Preferences

The factors affecting conformational preference of gas phase peptide ions are investigated by IM-MS and molecular dynamics simulation.

Conformational preferences of flavone and isoflavone in the gas phase, aqueous solution and organic solution

1998 ◽  
Vol 287 (5-6) ◽  
pp. 579-584 ◽  
Author(s):  
Hamilton Mitsugu Ishiki ◽  
Carlos Alemán ◽  
Sérgio Emanuel Galembeck
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Organic Solution ◽  
Conformational Preferences
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