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Origin of Fluorine/Sulfur Gauche Effect of beta-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion
(American Chemical Society (ACS), 2015)
The well-known gauche preference in FCCX systems, where X is an electronegative element from Period 2, is widely exploited in synthetic, medicinal, and material chemistry. It is rationalized on the basis of sigma(C-H)->sigma*(C-F) ...
Magnetic Anisotropy of the C-C Single Bond
(Wiley-V C H Verlag Gmbh, Weinheim, 2013)
Anisotropic effects are broadly used in NMR spectroscopy for structure elucidation. With the development of computational methods it has become possible to quantify the effects and obtain further insight into their origin. ...
Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes
(Amer Inst Physics, Melville, 2015)
Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, ...
Effect of malondialdehyde on the ovalbumin structure and its interactions with T84 epithelial cells
(Elsevier, 2017)
Background: Protein oxidation can occur as a consequence of lipid peroxidation during food processing. The aim of this work was to explore the effect of malondialdehyde (MDA) modification of ovalbumin (OVA) on its interaction ...
A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
(Royal Soc Chemistry, Cambridge, 2014)
Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored ...
Isolation, biochemical characterization and anti-bacterial activity of BPIFA2 protein
(Oxford : Pergamon-Elsevier Science Ltd, 2014)
Objective: Human BPIFA2 (parotid secretory protein) is a ubiquitous soluble salivary protein, which belongs to the PLUNC family of proteins. Having sequence similarity to bactericidal/permeability-increasing protein and ...
Total synthesis and biological evaluation of atrop-O-benzyl-desmethylabyssomicin C
(Royal Soc Chemistry, Cambridge, 2014)
The total synthesis of desmethylabyssomicin C analogue 1 was accomplished using diastereotopos-selective ring closing metathesis and Nozaki-Hiyama-Kishi cyclization as the key steps. The synthetic analogue retained its ...
Kiwifruit cysteine protease actinidin compromises the intestinal barrier by disrupting tight junctions
(Elsevier, 2016)
Background: The intestinal epithelium forms a barrier that food allergens must cross in order to induce sensitization. The aim of this study was to evaluate the impact of the plant-derived food cysteine protease - actinidin ...
Newly designed hemagglutinin-Der p 2 chimera is a potential candidate for allergen specific immunotherapy
(Oxford : Pergamon-Elsevier Science Ltd, 2018)
Aim To investigate the immunomodulatory potential of a chimera composed of the receptor-binding domain of hemagglutinin 1 (H1s) from Influenza virus and Der p 2 (D2) allergen for allergen-specific immunotherapy of house-dust ...