Results 61 to 70 of about 598,568 (300)
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
openaire +1 more source
FEBS Letters, EarlyView.We identified a systemic, progressive loss of protein S‐glutathionylation—detected by nonreducing western blotting—alongside dysregulation of glutathione‐cycle enzymes in both neuronal and peripheral tissues of Taiwanese SMA mice. These alterations were partially rescued by SMN antisense oligonucleotide therapy, revealing persistent redox imbalance as ...
Sofia Vrettou, Brunhilde Wirth
wiley +1 more source
Theory of diffusion-influenced reactions in complex geometries
, 2015 Chemical reactions involving diffusion of reactants and subsequent chemical fixation steps are generally termed "diffusion-influenced" (DI). Virtually all biochemical processes in living media can be counted among them, together with those occurring in ...
Fanelli, Duccio +2 more
core +1 more source
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
FEBS Letters, EarlyView.In this study, we found that human cervical‐derived adipocytes maintain intracellular iron level by regulating the expression of iron transport‐related proteins during adrenergic stimulation. Melanotransferrin is predicted to interact with transferrin receptor 1 based on in silico analysis.
Rahaf Alrifai +9 more
wiley +1 more source
Proximity-induced ferromagnetism and chemical reactivity in few-layer VSe2 heterostructures [PDF]
, 2019 Among transition-metal dichalcogenides, mono and few-layers thick VSe2 has gained much recent attention following claims of intrinsic room-temperature ferromagnetism in this system, which have nonetheless proved controversial.
Balakrishnan, Geetha +13 more
core +4 more sources
Tau acetylation at K331 has limited impact on tau pathology in vivo
FEBS Letters, EarlyView.We mapped tau post‐translational modifications in humanized MAPT knock‐in mice and in amyloid‐bearing double knock‐in mice. Acetylation within the repeat domain, particularly around K331, showed modest increases under amyloid pathology. To test functional relevance, we generated MAPTK331Q knock‐in mice.
Shoko Hashimoto +3 more
wiley +1 more source
Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene [PDF]
, 2014 Using time dependent density functional theory (TDDFT) we examine the energy, angular and time-resolved photoelectron spectra (TRPES) of ethylene in a pump-probe setup.
Crawford-Uranga, Alison +4 more
core +2 more sources
Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system
FEBS Letters, EarlyView.Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley +1 more source
FEBS Letters, EarlyView.This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel +13 more
wiley +1 more source