Results 51 to 60 of about 455,903 (307)
Estimating the First, Hyper-Zagreb Index for Direct Product of F-Sum Graphs
MathematicsA chemical graph is an illustration of a chemical compound’s structural formula, where the edges indicate covalent bonding and the vertices depict atoms.
Suha Wazzan, Rauf Irshad
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The Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2011 FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for ...
Jamshid Najafpour, Narges Zohari
doaj
Graph Transformation in Molecular Biology [PDF]
, 2005 In the beginning, one of the main fields of application of graph transformation was biology, and more specifically morphology. Later, however, it was like if the biological applications had been left aside by the graph transformation community, just to be moved back into the mainstream these very last years with a new interest in molecular biology.
Francesc Rosselló, Gabriel Valiente
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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
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Target-Aware Molecular Graph Generation
, 2023 Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting their practical applications.
Cheng Tan 0012 +2 more
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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
Stability of bicalicene isomers: A topological study [PDF]
Journal of the Serbian Chemical Society, 2016 Bicalicene is the conjugated hydrocarbon obtained by joining two calicene fragments. This can be done in two different ways, thus resulting in two bicalicene isomers (tentatively referred to as cis and trans).
Gutman Ivan
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Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures
CoRR, 2020 The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge. These models improve their expressive power by incorporating auxiliary information in molecules while inevitably ...
Shuo Zhang 0010, Yang Liu, Lei Xie 0006
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Hyperosmotic stress induces PARP1‐mediated HPF1‐dependent mono(ADP‐ribosyl)ation
FEBS Letters, EarlyView.Sorbitol‐induced hyperosmotic stress rapidly induces reversible mono(ADP‐ribosyl)ation (MARylation) on PARP1 without the signs of genotoxic signaling. We show that PARP1 autoMARylation is HPF1 dependent and forms hydroxylamine‐resistant O‐glycosidic linkages.
Anna Georgina Kopasz +11 more
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L-MolGAN: An improved implicit generative model for large molecular graphs [PDF]
, 2021 Yutaka Tsujimoto +4 more
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