Results 71 to 80 of about 12,606 (263)
Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors
Molecules, 2017 Several compounds with the known ability to perform as inhibitors of advanced glycation endproducts (AGE) have been studied with Density Functional Theory (DFT) through the use of ...
Juan Frau, Daniel Glossman-Mitnik
doaj +1 more source
Electron Density Redistribution as a Descriptor for Excited-State Reactivity
The Journal of Physical Chemistry AThe present work introduces a novel framework to analyze excited-state reactivity by leveraging the redistribution of electron density between two states. This methodology builds upon and extends the Quantum Theory of Atoms in Molecules (QTAIM) and state-specific density partitioning to characterize reactive sites in excited molecules. By employing the
openaire +2 more sources
Translophagy—A potential link between autophagy impairment and translational errors
FEBS Letters, EarlyView.Neurodegenerative diseases are characterised by the accumulation of abnormal proteins and protein aggregates, but their origin often remains unknown. We propose that selective autophagy removes damaged protein‐making machinery, preventing errors during protein synthesis.
Mykola V. Korolchuk +11 more
wiley +1 more source
Journal of Chemistry, 2013 The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT.
Jorge Ignacio Martínez-Araya +2 more
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Theoretical study of chemical reactivity descriptors of some repurposed drugs for COVID-19. [PDF]
MRS Adv, 2023 Morad R, Akbari M, Maaza M.
europepmc +1 more source
FEBS Letters, EarlyView.Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell +2 more
wiley +1 more source
A Theoretical Study of Chemical Reactivity of Tartrazine Through DFT Reactivity Descriptors
Journal of the Mexican Chemical Society, 2017 In this work we have calculated global and local DFT reactivity descriptors for tartrazine at B3LYP/6-311++G (2d,2p) level. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the tartrazine reactivity in aqueous and gas conditions.
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Molecular simulation, vibrational spectroscopy and global reactivity descriptors of pseudoephedrine molecule in different phases and states. [PDF]
Heliyon, 2023 Rijal R, Sah M, Lamichhane HP.
europepmc +1 more source
The Shewanella oneidensis Fic enzyme SoFic targets the switch‐I region of EF‐Tu for AMPylation
FEBS Letters, EarlyView.Fic enzymes mediate diverse post‐translational modifications across all domains of life, including AMPylation. Prokaryotic EF‐Tu can be AMPylated and deAMPylated by the conserved Fic enzyme SoFic. Structural and biochemical approaches were used to characterize the effect of AMPylation on EF‐Tu, SoFic's enzymatic activities, and the enzyme‐target ...
Svenja Runge +6 more
wiley +1 more source
The Spanish Journal of Psychology, 2015 AbstractThe aim of this study is the analysis of different descriptors and reactions related to the experience of fatigue. Two groups were compared: a clinical sample (n= 92, 31 males, mean age = 38.87) and a non-clinical (n= 225, 135 males, mean age = 32.45) sample.
Fuentes Márquez, María Sandra +3 more
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