Experimental and Theoretical Study of the CD Spectra and Conformational Properties of Axially Chiral 2,2‘-, 3,3‘-, and 4,4‘-Biphenol Ethers

2007 ◽  
Vol 111 (20) ◽  
pp. 4222-4234 ◽  
Author(s):  
Tadashi Mori ◽  
Yoshihisa Inoue ◽  
Stefan Grimme
Keyword(s):  
Theoretical Study ◽  
Cd Spectra ◽  
Axially Chiral ◽  
Conformational Properties

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

Synthesis and conformational properties of model dipeptides containing novel axially chiral α,β-didehydroamino acids at the (i+1) position of a β-turn conformation

Tetrahedron ◽  
2004 ◽  
Vol 60 (51) ◽  
pp. 11923-11932 ◽  
Author(s):  
Carlos Cativiela ◽  
María D. Díaz-de-Villegas ◽  
José A. Gálvez ◽  
Guifa Su
Keyword(s):  
Axially Chiral ◽  
Conformational Properties

Theoretical study of the conformational properties of 2,2′-bipyridine and its protonated base

1995 ◽  
Vol 333 (3) ◽  
pp. 275-277 ◽  
Author(s):  
Klára Szabó ◽  
Sándor Kunsági-Máté ◽  
Nándor Marek
Keyword(s):  
Theoretical Study ◽  
Conformational Properties

scholarly journals The Secondary Structure of a Major Wine Protein is Modified upon Interaction with Polyphenols

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1646 ◽  
Author(s):  
Mattia Di Gaspero ◽  
Paolo Ruzza ◽  
Rohanah Hussain ◽  
Claudia Honisch ◽  
Barbara Biondi ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Synchrotron Radiation ◽  
Antioxidant Properties ◽  
White Wine ◽  
Cd Spectra ◽  
Wine Quality ◽  
Melting Temperatures ◽  
Conformational Properties ◽  
Circular Dichroïsm ◽  
Important Constituent

Polyphenols are an important constituent of wines and they are largely studied due to their antioxidant properties and for their effects on wine quality and stability, which is also related to their capacity to bind to proteins. The effects of some selected polyphenols, including procyanidins B1 and B2, tannic acid, quercetin, and rutin, as well as those of a total white wine procyanidin extract on the conformational properties of the major wine protein VVTL1 (Vitis vinifera Thaumatin-Like-1) were investigated by Synchrotron Radiation Circular Dichroism (SRCD). Results showed that VVTL1 interacts with polyphenols as demonstrated by the changes in the secondary (far-UV) and tertiary (near-UV) structures, which were differently affected by different polyphenols. Additionally, polyphenols modified the two melting temperatures (TM) that were found for VVTL1 (32.2 °C and 53.9 °C for the protein alone). The circular dichroism (CD) spectra in the near-UV region revealed an involvement of the aromatic side-chains of the protein in the interaction with phenolics. The data demonstrate the existence of an interaction between polyphenols and VVTL1, which results in modification of its thermal and UV denaturation pattern. This information can be useful in understanding the behavior of wine proteins in presence of polyphenols, thus giving new insights on the phenomena that are involved in wine stability.

scholarly journals Theoretical Study of the Optical Spectra of SARS-CoV-2 Proteins

2020 ◽  
Author(s):  
Zhuo Li ◽  
Jonathan Hirst
Keyword(s):  
Circular Dichroism ◽  
Severe Acute Respiratory Syndrome ◽  
Ir Spectra ◽  
Computational Models ◽  
Theoretical Study ◽  
Optical Spectra ◽  
Cd Spectra ◽  
Infra Red ◽  
Circular Dichroïsm

Treatment for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the virus that causes Covid-19, may well be predicated on knowledge of the structures of protein of this virus. However, often these cannot be determined easily or quickly. Herein, we provide calculated circular dichroism (CD) spectra in the far- and near-UV, and infra-red (IR) spectra in the amide I region for experimental structures and computational models of SARS-CoV-2 proteins. The near-UV CD spectra offer greatest sensitivity in assessing the accuracy of models.

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