Theoretical Study on Side-Chain Control of the 14-Helix and the 10/12-Helix of β-Peptides

1999 ◽  
Vol 121 (40) ◽  
pp. 9352-9362 ◽  
Author(s):  
Yun-Dong Wu ◽  
De-Ping Wang
Keyword(s):  
Theoretical Study ◽  
Side Chain

Experimental and Theoretical-Study of Carbon-Fluorine Couplings in the NMR-Spectra of 2-Fluoroaryl Ketones

1985 ◽  
Vol 38 (12) ◽  
pp. 1779 ◽  
Author(s):  
RH Contreras ◽  
CG Giribet ◽  
MA Natiello ◽  
J Perez ◽  
ID Rae ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Side Chain ◽  
Aliphatic Carbon ◽  
Spin Coupling Constants ◽  
Fermi Contact ◽  
Spin Spin Coupling ◽  
Fermi Contact Term ◽  
Good Agreement

Calculations by the IPPP-INDO method give the spin-spin coupling constants for the side-chain carbons, 3JCF and 4JCF, as 4.97 and 6.86 Hz respectively with substantial contributions to through-space coupling from the pathway CO-C-H…F. The observed values for 1-(2- fluorophenyl ) ethanone , 3.3 and 7.2 Hz, and for 1-(2,5- difluorophenyl ) ethanone , 3.7 and 7.3 Hz, are in good agreement with these predictions. Two compounds, a dihydroindenone and a naphthalenone, in which this pathway cannot be effective, show no fluorine coupling to the aliphatic carbon next to the carbonyl and the values of 3JCF are reduced to 2.2 and 2.5 Hz, consistent with the loss of a through-space Fermi contact term of the kind described above.

The effect of side chain substituents on third-order optical nonlinearity of conjugated polymers: a theoretical study

1998 ◽  
Vol 97 (3) ◽  
pp. 175-190 ◽  
Author(s):  
Vl. A. Margulis ◽  
E.A. Gaiduk
Keyword(s):  
Conjugated Polymers ◽  
Theoretical Study ◽  
Optical Nonlinearity ◽  
Side Chain ◽  
Third Order

An experimental and theoretical study of the amino acid side chain Raman bands in proteins

2014 ◽  
Vol 128 ◽  
pp. 300-311 ◽  
Author(s):  
Béatrice Sjöberg ◽  
Sarah Foley ◽  
Bruno Cardey ◽  
Mironel Enescu
Keyword(s):  
Amino Acid ◽  
Theoretical Study ◽  
Side Chain ◽  
Amino Acid Side Chain

scholarly journals Theoretical study of the potential energy surface of N-formyl-L-cysteine-amide by using a genetic algorithm multi niche crowding

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Energy Surface ◽  
Energy Analysis ◽  
Theoretical Study ◽  
Molecular Structures ◽  
Conformational Space ◽  
Side Chain ◽  
Am1 Method ◽  
The Subject ◽  
Semi Empirical

The generation of molecular structures constituting the conformational space of trans-N-For-L-Cys-NH2 was accomplished using the genetic algorithm MNC coupled to the semi-empirical AM1 method, AM1/GA-MNC. The structural and energy analysis of the obtained conformational space E=E(,ψ) locates 7 regions or minima ɣL, ɣD, L, D, L, ɛD and ɛL. The combination of these folds to structuring modes adopted by the side chain CH2-SH has allowed us to identify 27 stable geometric structures. The regions corresponding to helical folds αD and αL are not favorable for the system that is the subject of current study.

Theoretical study on the tailored side-chain architecture of benzil-like voltage stabilizers for enhanced dielectric strength of cross-linked polyethylene

RSC Advances ◽  
2016 ◽  
Vol 6 (14) ◽  
pp. 11618-11630 ◽  
Author(s):  
Hui Zhang ◽  
Yan Shang ◽  
Hong Zhao ◽  
Xuan Wang ◽  
Baozhong Han ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Breakdown Strength ◽  
Electrical Breakdown ◽  
Dielectric Strength ◽  
Side Chain ◽  
Chain Architecture ◽  
Electrical Breakdown Strength

The mechanism of benzil-like voltage stabilizers with the tailored side-chain architecture for enhanced dielectric electrical breakdown strength of cross-linked polyethylene at the atomic and molecular levels has been investigated.

Theoretical study on the charge transport properties of triphenylene discogens with a phenylpropionyloxy or 3-phenylpropenoyloxy side chain

2009 ◽  
Vol 52 (8) ◽  
pp. 1192-1197 ◽  
Author(s):  
JunRong Chen ◽  
ChuRui Huang ◽  
BuYi Xu ◽  
Quan Li ◽  
KeQing Zhao
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study ◽  
Side Chain

scholarly journals In Silico Conformational Analysis of the Short-Sequence Hypomurocin A Peptides

2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
Zoltán Násztor ◽  
János Horváth ◽  
Balázs Leitgeb
Keyword(s):  
Conformational Analysis ◽  
Theoretical Study ◽  
Three Dimensional ◽  
Helical Structure ◽  
Dimensional Structure ◽  
Side Chain ◽  
Short Sequence ◽  
Structural Stabilization ◽  
Chain Conformations

In this theoretical study, a conformational analysis was performed on short-sequence hypomurocin A peptides, in order to identify their characteristic structural properties. For each hypomurocin A molecule, not only the backbone conformations, but also the side-chain conformations were examined. The results indicated that certain tetrapeptide units could be characterized by types I and III β-turn structures, and considering the helical conformations, it could be concluded that the hypomurocin A peptides showed a preference for the 310-helical structure over the α-helical structure. Beside the backbone conformations, the side-chain conformations were investigated, and the preferred rotamer states of the side-chains of amino acids were determined. Furthermore, the occurrence of i←i+3 and i←i+4 intramolecular H-bonds was studied, which could play a role in the structural stabilization of β-turns and helical conformations. On the whole, our theoretical study supplied a comprehensive characterization of the three-dimensional structure of short-sequence hypomurocin A peptides.

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