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  1. 4881
    “…To verify experimental results by comparison with theoretical results, density functional theory (DFT) calculations were carried out, which further gives evidence for the covalency order through theoretical frequencies and the gap of highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energies. …”
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    Synthesis, Covalency Sequence, and Crystal Features of Pentagonal Uranyl Acylpyrazolone Complexes along with DFT Calculation and Hirshfeld Analysis
  2. 4882
    por Maier, Irene
    Publicado 2022
    “…Binding of dimannosylated peptide to homo-dimeric CVN2 and variants of CVN2 that were pairing Glu-Arg residues sterically located close to its high-affinity carbohydrate binding sites, was measured using surface plasmon resonance (SPR) and isothermal titration calorimetry (ITC). …”
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    Engineering recombinantly expressed lectin-based antiviral agents
  3. 4883
    “…To characterize the mechanisms of LHQW and QFPD in treating COVID-19, we used integrated network pharmacology and system biology to compare the LHQW and QFPD components, active compounds and their targets in Homo sapiens. LHQW and QFPD comprise 196 and 310 active compounds, some of which have identical targets. …”
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    Network pharmacology and computer-aided drug design to explored potential targets of Lianhua Qingwen and Qingfei Paidu decoction for COVID-19
  4. 4884
    “…We engineer the Fc domains of two different lgG antibodies to suppress their individual homo-oligomerization while promoting their pairwise hetero-oligomerization after binding co-expressed antigens. …”
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    Logic-gated antibody pairs that selectively act on cells co-expressing two antigens
  5. 4885
    “…It is shown that the pure C(16)H(20)O(7) molecule has a direct HOMO–LUMO energy gap about 3.1 eV. The substitution of F atom at A category decreases the electronic energy gap, while it is constant at B category. …”
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    Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches
  6. 4886
    “…The loss of uricase in Homo sapiens and great apes, although exposing these species to the potentially adverse effects of uric acid, appears to be associated with evolutionary advantages.…”
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    The Good, the Bad and the New about Uric Acid in Cancer
  7. 4887
    “…The correlation between DFT experiments with a modest HOMO-LUMO energy gap and biological data was optimal. …”
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    Analysis of 1-Aroyl-3-[3-chloro-2-methylphenyl] Thiourea Hybrids as Potent Urease Inhibitors: Synthesis, Biochemical Evaluation and Computational Approach
  8. 4888
    “…The photovoltaic performances of the dyes, in both flavylium and quinoidal base forms, were evaluated by the HOMO and LUMO energies and by calculating the light-harvesting efficiencies, the free energy change of electron injection, and the free energy change regeneration. …”
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    Experimental and Computational Studies on Bio-Inspired Flavylium Salts as Sensitizers for Dye-Sensitized Solar Cells
  9. 4889
    “…OBJECTIVE: To identify peptides in Homo sapiens SP-like proteins involved in myelin and axon homeostasis that may be affected due to molecular mimicry by antibodies and T cells induced by interaction with SP. …”
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    Molecular Mimicry of SARS-CoV-2 Spike Protein in the Nervous System: A Bioinformatics Approach
  10. 4890
    “…The quantum calculations were performed to investigate molecular geometry and its energy, and HOMO and LUMO of PPGP-g-PCL in Materials Studio2017. …”
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    Fabrication and examination of polyorganophosphazene/polycaprolactone-based scaffold with degradation, in vitro and in vivo behaviors suitable for tissue engineering applications
  11. 4891
    “…PBSON showed a deep highest occupied molecular orbital (HOMO) energy level of −6.01 eV, which was beneficial for building hole-blocking layers at the cathodes of OSCs. …”
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    Efficient Cathode Buffer Material Based on Dibenzothiophene-S,S-dioxide for Both Conventional and Inverted Organic Solar Cells
  12. 4892
    “…Significant HRM characteristic can be shown with a low concentration of 62.5 pg/µL DNA sample, and P. cubensis could be detected in mixtures with Homo sapiens or Cannabis sativa. In summary, the method of HRM analysis can quickly and specifically distinguish P. cubensis from other species, which could be utilized for forensic science, medical diagnosis and drug trafficking cases. …”
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    Multi-locus identification of Psilocybe cubensis by high-resolution melting (HRM)
  13. 4893
    “…From an evolutionary perspective, Crow (1997) proposed that “schizophrenia is the price that Homo sapiens pays for the faculty of language”. Epidemiological and experimental evidence points to an overlap between FTD and AVHs, yet a thorough investigation examining their shared neural mechanism in schizophrenia is lacking. …”
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    Language abnormalities in schizophrenia: binding core symptoms through contemporary empirical evidence
  14. 4894
    “…Frontier molecular orbital (FMO) analysis reveals that the adsorption of FU on C(6)N(6) caused a more pronounced decrease in the HOMO-LUMO gap (E(H-L)) compared to that of NU. The results of the FMO analysis are consistent with the NBO and EDD analyses. …”
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    Covalent Organic Framework (C(6)N(6)) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study
  15. 4895
    “…Phylogenetic analysis of protein-coding sequences revealed that METTL genes from cottons, Arabidopsis thaliana, and Homo sapiens could be classified into three clades (METTL3, METTL14, and METTL-like clades). …”
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    Comparative Genomics and Functional Studies of Putative m(6)A Methyltransferase (METTL) Genes in Cotton
  16. 4896
    “…Throughout evolution and over time, Primates and Homo had to cope with infections from viruses and bacteria, and also with endogenous retroelements. …”
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    The coevolution between APOBEC3 and retrotransposons in primates
  17. 4897
    “…Special attention was paid to energetic characteristics for CT and interacting HOMO/LUMO orbitals that were explored by a synergy of UV-vis-NIR spectroscopy, cyclic voltammetry, and DFT study. …”
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    Charge Transfer Chromophores Derived from 3d-Row Transition Metal Complexes
  18. 4898
    “…Additionally, the results from a comparative analysis suggested that the LSDV has adapted host-specific codon usage patterns to sustain successful replication and transmission chains within hosts (Bos taurus and Homo sapiens). Both natural selection and mutational pressure have an impact on the codon usage patterns of the protein-coding genes in LSDV. …”
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    Analysis of codon usage bias of lumpy skin disease virus causing livestock infection
  19. 4899
    “…PLWH with syphilis infection were predominantly homo/bisexual (p < 0.001). A significantly higher rate of syphilis reinfection was observed in PLWH, who also demonstrated a higher range of subsequent episodes. …”
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    Syphilis Infections, Reinfections and Serological Response in a Large Italian Sexually Transmitted Disease Centre: A Monocentric Retrospective Study
  20. 4900
    “…Quantum chemical calculations were used for the determination of molecular structure, stability and the HOMO/LUMO energy levels of the triads as well as to predict the localization of frontier orbitals in the triads.…”
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    Donor–Acceptor Complexes of (5,10,15,20-Tetra(4-methylphenyl)porphyrinato)cobalt(II) with Fullerenes C(60): Self-Assembly, Spectral, Electrochemical and Photophysical Properties
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