Circular dichroism (CD) spectra are calculated from the Fourier transform of a time-correlation function. The latter can efficiently be evaluated by wave-packet propagation methods. This approach is similar to the time-dependent evaluation of absorption or Raman spectra. As an application, correlation functions and CD spectra for a molecular dimer are determined and compared to the case of absorption.
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http://dx.doi.org/10.1063/1.2472365 | DOI Listing |
Curr Res Food Sci
January 2025
School of Biological and Chemical Engineering, Guangxi University of Science and Technology, Guangxi Key Laboratory of Green Processing of Sugar Resources, Key Laboratory for Processing of Sugar Resources of Guangxi Higher Education Institutes, Liuzhou, 545006, China.
The combination of polyphenols and protein can improve the functional characteristics of protein. How to effectively promote the binding of polyphenols to protein is still a difficult topic. In this study, hydrodynamic cavitation (HC) was used to induce the fabrication of complexes between soy protein isolate (SPI) and different polyphenols (tannic acid (TA), chlorogenic acid (CGA), ferulic acid (FA), caffeic acid (CA), and gallic acid (GA)).
View Article and Find Full Text PDFFive new indole diterpenoids, shearinines U-Y (2-6), and the known compound 22,23-dehydro-shearinine A (1) were isolated from cultures of the entomogenous fungus sp. Their structures were elucidated primarily by NMR experiments. The absolute configurations of 2-6 were assigned by electronic circular dichroism calculations, respectively.
View Article and Find Full Text PDFACS Cent Sci
January 2025
Institute of Organic Chemistry, Heidelberg University, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany.
The design of metalloproteins allows us to better understand metal complexation in proteins and the resulting function. In this study, we incorporated a Cu-binding site into a natural protein domain, the 58 amino acid c-Crk-SH3, to create a miniaturized superoxide dismutase model, termed SO1. The resulting low complexity metalloprotein was characterized for structure and function by circular dichroism and UV spectroscopy as well as EPR spectroscopy and X-ray crystallography.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Regulatory Bioorganic Chemistry, SANKEN (the Institute of Science and Industrial Research), Osaka University, 8-1, Mihogaoka, Ibaraki, Osaka, 567-0047, Japan.
Non-canonical DNA structures formed by aberrantly expanded repeat DNA are implicated in promoting repeat instability and the onset of repeat expansion diseases. Small molecules that target these disease-causing repeat DNAs hold promise as therapeutic agents for such diseases. Specifically, 1,3-di(quinolin-2-yl)guanidine (DQG) has been identified to bind to the disease-causing GGCCCC (G2C4) repeat DNA associated with amyotrophic lateral sclerosis and frontotemporal dementia (ALS/FTD).
View Article and Find Full Text PDFBioorg Chem
January 2025
Anhui Province Key Laboratory of Bioactive Natural Products, School of Pharmacy, Anhui University of Chinese Medicine, Hefei 230012 China; Science & Technology Industrial Parks of Anhui University of Chinese Medicine, Hefei 230012 China. Electronic address:
Eleven cytochalasans (1-11), including six undescribed analogues (1-3 and 5-7) and a new natural product (4), were obtained from the endophytic fungus Boeremia exigua. Their structures and absolute configurations were determined by a combination of extensive spectroscopic techniques, electron circular dichroism (ECD), and single-crystal X-ray diffraction. Boerelasin E (1) represented the first cytochalasan possessing a cis-configured Δ double bond.
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