Results 81 to 90 of about 11,630,444 (338)
Chemical Reactivity as Described by Quantum Chemical Methods [PDF]
International Journal of Molecular Sciences, 2002 Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it".
Geerlings, Paul, De Proft, Frank
openaire +2 more sources
The Chemical Reactivity of Anthocyanins and Its Consequences in Food Science and Nutrition
Molecules, 2018 Owing to their specific pyrylium nucleus (C-ring), anthocyanins express a much richer chemical reactivity than the other flavonoid classes. For instance, anthocyanins are weak diacids, hard and soft electrophiles, nucleophiles, prone to developing π ...
O. Dangles, Julie-Anne Fenger
semanticscholar +1 more source
Engineering peptides into antibodies—opportunities and strategies for therapeutic innovation
FEBS Letters, EarlyView.Peptides and antibodies occupy complementary therapeutic niches. Peptides recognize difficult targets in a compact format, while antibodies add specificity, long half‐life, and effector functions. This review examines strategies that merge both modalities—peptide grafting into loops, terminal and Fc fusions, and bioconjugation—highlighting how ...
Jinling Wang +2 more
wiley +1 more source
PREDICTING CHEMICAL REACTIVITY BY COMPUTER [PDF]
Environmental Toxicology and Chemistry, 1991 Abstract Mathematical models for predicting the fate of pollutants in the environment require reactivity parameter values —that is, the physical and chemical constants that govern reactivity. Although empirical structure-activity relationships have been developed that allow estimation of some constants, such relationships generally hold ...
Samuel W. Karickhoff +5 more
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Liver organoids: modelling complexity in homeostasis and disease
FEBS Letters, EarlyView.Studying liver in vitro has been challenging because simple 2D cell cultures fail to capture liver's cellular and architectural complexity. To bridge this gap, scientists increasingly use organoids, 3D liver models which better mimic liver composition and function. This review examines recent advances in liver organoid complexity and realism, discusses
Anna M. Dowbaj, Meritxell Huch
wiley +1 more source
Thermal stability and chemical reactivity of nanometric sodium hydride
, 1998 Nanometric sodium hydride (NaH*) possesses a large specific surface area. Its chemical reactivity is in orders of magnitude higher than that of the commercial one.
Liao, SJ, Fan, YH, Yu, DR
core +1 more source
Epigenetic reprogramming of lineage switching in cancer
FEBS Letters, EarlyView.Cancer cells rarely commit to a single identity. Epigenetic mechanisms and tumor microenvironment cues push epithelial cells toward flexible, hybrid states that can shift into mesenchymal, neuroendocrine, or stem‐like fates, driving metastasis, drug resistance, and tumor heterogeneity. Targeting the epigenetic regulators behind these transitions, using
Ezgi Boyvatlı +4 more
wiley +1 more source
Journal of Taibah University for Science, 2019 In this work, the known and unknown structural as well as biological properties of 3-(2-aminoethyl) indole (tryptamine) were interpreted using molecular spectroscopy (FT-IR, FT-Raman, NMR and UV–Visible) and cheminformatic tools.
K. Hemachandran +4 more
doaj +1 more source
Cumhuriyet Science Journal, 2020 Molecular simulation analyses of baicalin and its vanadium complexes were done at B3LYP/6-31+G(d) and B3LYP/ANL2DZ levels, respectively. The conformer analyses were performed for baicalin and the most stable one is determined at OPLS3e method by using ...
Koray Sayın, Ayhan Üngördü
doaj +1 more source
The microbiome in human skin aging
FEBS Letters, EarlyView.Age‐related skin changes encompass the well‐known visible phenotypic alterations, together with microbiome dysbiosis and a series of molecular aging hallmarks. These hallmarks characterize not only a fully stablished aged phenotype but also the skin aging process itself.
Manuel Huerta Arana +3 more
wiley +1 more source