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  1. 3721
    “…In this study, we developed a novel stacked-ensemble learning model, ATTIC (A-To-I ediTing predICtor), to accurately identify A-to-I editing sites across three species, including Homo sapiens, Mus musculus and Drosophila melanogaster. …”
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    ATTIC is an integrated approach for predicting A-to-I RNA editing sites in three species
  2. 3722
    “…Bcs1, a homo-heptameric transmembrane AAA-ATPase, facilitates folded Rieske iron-sulfur protein translocation across the inner mitochondrial membrane. …”
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    A concerted ATPase cycle of the protein transporter AAA-ATPase Bcs1
  3. 3723
    “…The modest energy gap between HOMO and LUMO showed that the compound was stable. …”
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    Synthesis of (R)-(6-Methoxyquinolin-4-yl)[(1S,2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol Tetraphenylborate Ion-Pair Complex: Characterization, Antimicrobial, and Computational Study
  4. 3724
    “…However, existing mono-characteristic homo-element mechanical metamaterials have limited reprogramming functions. …”
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    A reprogrammable mechanical metamaterial with origami functional-group transformation and ring reconfiguration
  5. 3725
    “…In addition, a quantitative structure–activity relationship (QSAR) model was obtained [pIC(50) = − 1.51 − 0.96 (E(HOMO)) + 0.02 (PSA); N = 17, R(2) = 0.980, R(2)(Adj) = 0.977, s = 0.103, and LOO-cv-R(2) (Q(2)) = 0.971]. …”
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    Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation
  6. 3726
    “…The analysis of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) showed that compound III had the highest surface coverage due to its specific molecular structure and spacer. …”
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    Anticorrosion Agents for Carbon Steel in Acidic Environments: Synthesis and Quantum Chemical Analysis of New Schiff Base Compounds with Benzylidene
  7. 3727
    por Kim, Yunhee, Kim, Inha, Shin, Kunyoo
    Publicado 2023
    “…Here, we present an overview of current techniques that model early mammalian embryogenesis, specifically noting models created from stem cells derived from two significant species: Homo sapiens, for its high relevance, and Mus musculus, a historically common and technically advanced model organism. …”
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    A new era of stem cell and developmental biology: from blastoids to synthetic embryos and beyond
  8. 3728
    “…The effect of reaction parameters such as the effect of time, catalyst dosage, loading of MgO, effect of solvents and effect of different homo and heterogeneous catalyst were also tested. …”
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    Facile one pot synthesis of 2-substituted benzimidazole derivatives under mild conditions by using engineered MgO@DFNS as heterogeneous catalyst
  9. 3729
    “…Moreover, the DFT-optimized structure at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.…”
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    Crystal structure, Hirshfeld surface and crystal void analysis, inter­molecular inter­action energies, DFT calculations and energy frameworks of 2H-benzo[b][1,4]thia­zin-3(4H)-one 1,1-dioxide
  10. 3730
    “…The electrochemical investigations of the synthesized low-molecular phthalimides revealed the one oxidation and reduction process with the HOMO energy level under − 5.81 eV and energy-band gap below 3 eV. …”
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    Effect of N-phenyl substituent on thermal, optical, electrochemical and luminescence properties of 3-aminophthalimide derivatives
  11. 3731
    “…As proof of principle, we employ our workflow in the iterative generation of novel molecules with a target energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).…”
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    Deep learning workflow for the inverse design of molecules with specific optoelectronic properties
  12. 3732
    “…Different electronic properties such as the energy gap of HOMO–LUMO, Fermi level and work function have been investigated in detail. …”
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    In silico investigation on interaction of small Ag(6) nano-particle cluster with tyramine neurotransmitter
  13. 3733
    “…We introduce a molecule with a small LUMO–HOMO gap as a sacrificial agent, which is able to remove the Li(2)CO(3) impurities. …”
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    Surface modification of garnet fillers with a polymeric sacrificial agent enables compatible interfaces of composite solid-state electrolytes
  14. 3734
    “…Our results suggest that auditory thresholds of the last common ancestor of Homo and Pan were already compatible with speech reception as observed in humans. …”
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    Auditory thresholds compatible with optimal speech reception likely evolved before the human-chimpanzee split
  15. 3735
    “…Thus, after optimizing parameters such as the size of linkers connecting investigated proteins to GFP10 or GFP11 peptides, the type and strength of promoters, or the impact of placing coding cassettes in the same or different plasmids, homo-oligomerization processes could be successfully monitored for any of the three BMC shell classes. …”
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    Assessment of oligomerization of bacterial micro-compartment shell components with the tripartite GFP reporter technology
  16. 3736
    “…The calculated rate constants match an increase in experimental Φ(F) from 0.07 to 0.98, as simulated from 0.23 to 0.94. The reduced HOMO–LUMO gap supports a red shift in the fluorescence spectra relative to the phosphine analog. …”
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    Theoretical Insight into the Effect of Phosphorus Oxygenation on Nonradiative Decays: Comparative Analysis of P-Bridged Stilbene Analogs
  17. 3737
    “…The best-performing F-GCN model uses molecular descriptors derived from molecular graphs (GCNs) that are informed with HOMO–LUMO and electric moment properties of the molecules using a knowledge transfer technique.…”
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    Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance
  18. 3738
    por Chandramohan, Uma Maheswari
    Publicado 2023
    “…PES scan and molecular geometry analysis are done for the conformation of the 3-Hydroxyflavone ligand. 3-Hydroxyflavone is docked with the three proteins of Homo sapiens such as Prothrombin with 622 amino acids synthesized in the liver, human neutrophils found within intracellular granules with 467 amino acids, Glutathione S-transferase P is produced from exogenous xenobiotics with 210 amino acids. …”
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    Computational biology of antibody epitope, tunnels and pores analysis of protein glutathione S-transferase P, and quantum mechanics
  19. 3739
    “…The planar and prochiral TT molecules, which exhibit a threefold rotation symmetry and lack mirror symmetry when assembled on the substrate, carry multiple hydrogen-bonding donor and acceptor functionalities, inevitably leading to the formation of hexameric two-dimensionally extended assemblies that can be either homo- (RR/SS) or heterochiral (RS). Experimental STM data showing well-ordered homochiral domains and experimental LEED data are consistent with simulations assuming the [Image: see text]R19.1° overlayer on the Ag(111) lattice. …”
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    Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain
  20. 3740
    “…MOTIVATION: RNA N6-methyladenosine (m6A) in Homo sapiens plays vital roles in a variety of biological functions. …”
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    Interpretable prediction models for widespread m6A RNA modification across cell lines and tissues
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