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  1. 4281
    “…BrainDead was trained on activation data obtained from in vitro experiments on murine microglia, incorporating sequence and intra-molecular structure, as well as inter-molecular homo-dimerization potential of candidate RNAs. The method was applied to analyse all known human miRNAs regarding their potential to induce TLR7/8 signalling and microglia activation. …”
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    Structure-aware machine learning identifies microRNAs operating as Toll-like receptor 7/8 ligands
  2. 4282
    “…The fluoroalkyl side chain engineered NDI compounds have much deeper highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) than those of their alkyl substituted compounds due to the electron withdrawing nature of fluoroalkyl groups. …”
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    Enhancement of air-stability, π-stacking ability, and charge transport properties of fluoroalkyl side chain engineered n-type naphthalene tetracarboxylic diimide compounds
  3. 4283
    “…The nonlinear optical (NLO) response of the reported complexes is estimated via both static and dynamic hyperpolarizabilities which are further rationalized by the HOMO–LUMO gap, natural bond orbital (NBO) charge transfer, dipole moment, polarizabilities and β(vec). …”
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    Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach
  4. 4284
    “…The LUMO level is −2.18 eV, −2.20 eV, −2.21 eV, and the HOMO level is −5.30 eV, −5.25 eV, and −5.25 eV, respectively. …”
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    Synthesis, characterization, and photoelectric properties of iridium(iii) complexes containing an N hetero-dibenzofuran C^N ligand
  5. 4285
    “…[Image: see text] Evolution of dihydrofolate reductase (DHFR) has been studied using the enzyme from Escherichia coli DHFR (ecDHFR) as a model, but less studies have used the enzyme from Homo sapiens DHFR (hsDHFR). Each enzyme maintains a short and narrow distribution of hydride donor-acceptor distances (DAD) at the tunneling ready state (TRS). …”
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    Evolution of Optimized Hydride Transfer Reaction and Overall Enzyme Turnover in Human Dihydrofolate Reductase
  6. 4286
    “…S100A1 is a member of the S100 family of small ubiquitous Ca(2+)-binding proteins, which participates in the regulation of cell differentiation, motility, and survival. It exists as homo- or heterodimers. S100A1 has also been shown to bind Zn(2+), but the molecular mechanisms of this binding are not yet known. …”
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    Mechanism of Zn(2+) and Ca(2+) Binding to Human S100A1
  7. 4287
    “…The update also contains 58 samples from six tissues of the Tabula Muris collection, allowing to check if the tissue specificity is evolutionary conserved between Homo sapiens and Mus musculus. The updated resource of 87 252 non-coding RNAs from nine non-coding RNA classes for all organs and organ systems is available online without any restrictions (https://www.ccb.uni-saarland.de/tissueatlas2).…”
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    miRNATissueAtlas2: an update to the human miRNA tissue atlas
  8. 4288
    “…Taken together, our study thus identified a therapeutic role for curcumin treatment in the treatment of AML patients (homo or heterozygous for GFI1-36N or reduced GFI1 expression) and possibly improved therapy outcome.…”
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    Curcumin as an Epigenetic Therapeutic Agent in Myelodysplastic Syndromes (MDS)
  9. 4289
    “…In the present work, a set of anthracene maleimide monomers with different aliphatic side groups obtained by Diels Alder reactions were used as precursors for a series of polymers of intrinsic microporosity (PIM) based homo- and copolymers that were successfully synthesized and characterized. …”
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    Investigation of the Side Chain Effect on Gas and Water Vapor Transport Properties of Anthracene-Maleimide Based Polymers of Intrinsic Microporosity
  10. 4290
    “…Based on a cross-sectional transcriptome analysis covering 329 RNA-Seq libraries, we provide indications that the circadian system is subjected to aging-related gene alterations shared between evolutionarily distinct species, such as Homo sapiens, Mus musculus, Danio rerio, and Nothobranchius furzeri. …”
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    Age-dependent expression changes of circadian system-related genes reveal a potentially conserved link to aging
  11. 4291
    “…SSTR subtypes (SSTR1-SSTR5) exhibit homo- or heterodimerization with unique signaling characteristics. …”
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    Selective Interactions of Mouse Melanocortin Receptor Accessory Proteins with Somatostatin Receptors
  12. 4292
    “…Here, we report on a pheromone-carrier protein (SAL) adopting a “reverse chemical ecology” approach to get insights on the structures of potential pheromones in a representative species of lemurs (Microcebus murinus) known to use pheromones, Old-World monkeys (Cercocebus atys) for which chemical communication has been observed, and humans (Homo sapiens), where pheromones and chemical communication are still questioned. …”
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    Reverse Chemical Ecology Suggests Putative Primate Pheromones
  13. 4293
    “…UB 10749 is a complete lower lumbar vertebral body, with morphological characteristics consistent with Homo sp. Our analysis indicates that UB-10749 was a 6- to 12-year-old child at death, displaying delayed ossification pattern compared with modern humans. …”
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    The earliest Pleistocene record of a large-bodied hominin from the Levant supports two out-of-Africa dispersal events
  14. 4294
    “…The viewpoint of quantum chemical computations revealed that the molecule was relatively stable and has a high electrophilic nature. The contour maps of HOMO-LUMO and molecular electrostatic potential were analyzed to illustrate the charge density distributions that could be associated with the biological activity. …”
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    DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6′-Diamino-1,1′,3,3′-tetramethyl-5,5′-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]
  15. 4295
    “…The robust fully conjugated covalent organic frameworks (COFs) are emerging as a novel type of semi‐conductive COFs for optoelectronic and energy devices due to their controllable architectures and easily tunable the highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) levels. …”
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    Polyarylether‐Based 2D Covalent‐Organic Frameworks with In‐Plane D–A Structures and Tunable Energy Levels for Energy Storage
  16. 4296
    “…Chemical reactivity was reflected by the HOMO–LUMO analysis. A smaller energy gap in the cocrystal in comparison to API shows that a cocrystal is softer and chemically more reactive. …”
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    Molecular Structural, Hydrogen Bonding Interactions, and Chemical Reactivity Studies of Ezetimibe-L-Proline Cocrystal Using Spectroscopic and Quantum Chemical Approach
  17. 4297
    por Anene, Uchenna A., Alpay, S. Pamir
    Publicado 2022
    “…The adsorption energies at the ground state and room temperature, bond lengths, adsorption geometry, natural bond orbital analysis of the electric structure, HOMO–LUMO interactions, and the predicted zwitterionic properties are presented and discussed. …”
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    Ab Initio Study of Hydrostable Metal–Organic Frameworks for Postsynthetic Modification and Tuning toward Practical Applications
  18. 4298
    “…To confirm the obtained results, a DFT study was carried out and indicated the similarity of (total energy, HOMO, LUMO, gap energy, and dipole moment) between 1 and X77. …”
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    Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease
  19. 4299
    “…The family of the human small Heat Shock Proteins (HSPBs) consists of ten members of chaperones (HSPB1-HSPB10), characterized by a low molecular weight and capable of dimerization and oligomerization forming large homo- or hetero-complexes. All HSPBs possess a highly conserved centrally located α-crystallin domain and poorly conserved N- and C-terminal domains. …”
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    Insights on Human Small Heat Shock Proteins and Their Alterations in Diseases
  20. 4300
    “…In the presented work, the regulatory potential of such artificial constructs is tested on different forms of eukaryotic RNase P enzymes—two protein-only RNase P enzymes (PRORP1 and PRORP2) from Arabidopsis thaliana and the ribonucleoprotein of Homo sapiens. The PRORP enzymes were analyzed in vitro as well as in vivo in a bacterial RNase P complementation system. …”
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    Synthetic riboswitches for the analysis of tRNA processing by eukaryotic RNase P enzymes
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