: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Dietary proteins and phenolic compounds are commonly co-existing components that readily interact with each other to yield complexes in a wide range of food systems The formed complexes play a cri

Dietary protein-phenolic interactions: characterization, biochemical-physiological consequences, and potential food applications.

The interaction between fish skin collagen (C), casein (CS) with tannic acid (T) or Gallic acid (G) and the effect of the addition of mixed polyphenols on protein properties were investigated. Polyphenols induced structural changes, affected digestion and antioxidant properties of the protein. The fluorescence results showed that the binding constants of the protein-polyphenol complexes were in the range from 104 to 107 L mol−1. Circular dichroism and Fourier transform infrared (FTIR) spectroscopy indicated that both single polyphenols and mixed polyphenols changed the protein secondary structure. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) showed that the polyphenols advanced the loose protein structure. After the gastrointestinal digestion, the proteolysis occurred in the small intestine, and the polyphenols reduced the degree of hydrolysis of the protein significantly and affected the antioxidant properties. This study can offer health guidance in the preparation of diets and beverages.

Effects of collagen and casein with phenolic compounds interactions on protein in vitro digestion and antioxidation

Combined spectroscopic and molecular docking study on the pH dependence of molecular interactions between β-lactoglobulin and ferulic acid

The microencapsulation of essential oils by complex coacervation continues to attract considerable attention due to high payload, increased thermal stability and sustained release of core materials. This review recapitulates the thermal properties of coacervates and essential oil microcapsules prepared by complex coacervation method using protein/polysaccharide and polysaccharide/polysaccharide. The authors discussed the factors affecting coacervation and the thermal properties of coacervates. Besides, this review describes the microencapsulation processes physicochemical properties and release characteristics of essential oils microcapsules based on complex coacervation method. Finally, the review concentrates on the antimicrobial properties and the applications of essential oils microcapsules in food and nutrition. Despite extensive research conducted on the preparation of essential oils microcapsules prepared by complex coacervation, the application of this technique in encapsulating essential oils exposed to high temperatures during processing and storage remains a current area of research. Therefore, the research consolidated in this review describes a high degree of thermal stability of essential oils microcapsules prepared with complex coacervation that is yet understood, which can be readily utilized in the food and pharmaceutical industries.

Microencapsulation of essential oils by complex coacervation method: preparation, thermal stability, release properties and applications.

Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and ferulic acid interactions following UHT-like treatment

Binding parameters and molecular dynamics of β-lactoglobulin-vanillic acid complexation as a function of pH - Part A: Acidic pH.

Critical issues encountered in the analysis of protein-phenolic binding interactions via fluorescence spectroscopy

High-temperature binding parameters and molecular dynamics of 4-hydroxybenzoic acid and β-casein complexes, determined via the method of continuous variation and fluorescence spectroscopy

Lloyd Condict

Papers

Combined spectroscopic and molecular docking study on the pH dependence of molecular interactions between β-lactoglobulin and ferulic acid

Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and ferulic acid interactions following UHT-like treatment

Binding parameters and molecular dynamics of β-lactoglobulin-vanillic acid complexation as a function of pH - Part A: Acidic pH.

Critical issues encountered in the analysis of protein-phenolic binding interactions via fluorescence spectroscopy

High-temperature binding parameters and molecular dynamics of 4-hydroxybenzoic acid and β-casein complexes, determined via the method of continuous variation and fluorescence spectroscopy