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  1. 3661
    por Umar, Abdullahi B., Uzairu, Adamu
    Publicado 2023
    “…The energy for the frontier molecular orbitals such as HOMO, LUMO, energy gap, and other reactivity parameters was computed using DFT. …”
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    New flavone-based arylamides as potential V600E-BRAF inhibitors: Molecular docking, DFT, and pharmacokinetic properties
  2. 3662
    “…Additionally, the quantum chemical calculations, including HOMO, LUMO, and energy band gap were determined, and in silico ADMET properties were predicted, and their probability was recorded. …”
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    Exploring novel derivatives of isatin-based Schiff bases as multi-target agents: design, synthesis, in vitro biological evaluation, and in silico ADMET analysis with molecular modeling simulations
  3. 3663
    “…Herein, we review recent native MS applications for characterizing heterogeneous samples, including proteins binding to mixtures of ligands, homo/hetero‐complexes with varying stoichiometry, intrinsically disordered proteins with dynamic conformations, glycoprotein complexes with mixed modification states, and active membrane protein complexes in near‐native membrane environments. …”
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    Dissecting the structural heterogeneity of proteins by native mass spectrometry
  4. 3664
    “…In a bioinformatic study performed on The Cancer Genome Atlas (TCGA), we observed that homo-or heterozygosity for rs867228 in FPR1 (which affects approximately one-third of the population across continents) accelerates age at diagnosis of specific carcinomas including luminal B breast cancer by 4.9 years. …”
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    Rs867228 in FPR1 accelerates the manifestation of luminal B breast cancer
  5. 3665
    “…The energy levels of the semiconductor, when combined, become intermediate energy levels that support the charge transfer from the HOMO to the LUMO level, amplifying the Raman signal of the organic molecules. …”
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    Increasing charge transfer of SERS by the combination of amorphous Al(2)O(3)–Al thin film and ZnO nanorods decorated with Ag nanoparticles for trace detection of metronidazole
  6. 3666
    “…To enable systematic exploration of how receptor valency and geometry affects signaling outcomes, we designed cyclic homo-oligomers with up to 8 subunits using repeat protein building blocks that can be modularly extended. …”
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    Modulation of FGF pathway signaling and vascular differentiation using designed oligomeric assemblies
  7. 3667
    “…In contrast, structural reconstruction is more apparent for the nanoparticle, which significantly increases its highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap upon passivation. …”
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    Influence of Capping Ligands, Solvent, and Thermal Effects on CdSe Quantum Dot Optical Properties by DFT Calculations
  8. 3668
    “…Ta–Zr co‐doping narrowed the highest occupied molecular orbital‐lowest unoccupied molecular orbital (HOMO–LUMO) energy gap and exhibited close energy levels between the singlet and triplet photoexcited states, facilitating TZM transfer energy to the photosensitizer TCPP to sensitize singlet oxygen ((1)O(2)) generation for radiodynamic therapy (RDT). …”
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    Tantalum–Zirconium Co‐Doped Metal–Organic Frameworks Sequentially Sensitize Radio–Radiodynamic–Immunotherapy for Metastatic Osteosarcoma
  9. 3669
    “…TANK-binding kinase 1–binding protein 1 is also called an adapter protein, which is encoded by gene TBK1 present in Homo sapiens. It is found in lungs, small intestine, leukocytes, heart, placenta, muscle, kidney, lower level of thymus, and brain. …”
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    Comparative In Silico Analysis and Functional Characterization of TANK-Binding Kinase 1–Binding Protein 1
  10. 3670
    “…Chlorogenic acid exhibits the highest HOMO energy (−0.02744 eV) and the lowest energy difference (−0.23450 eV) among the studied compounds, suggesting that the compound might be the strongest antioxidant molecule. …”
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    Ultrasound-assisted extraction optimization of polyphenols from Boletus bicolor and evaluation of its antioxidant activity
  11. 3671
    “…Previously, we observed that lnc045874, a most conservative homology of Homo Sapiens NONHSAT021545 (lnc021545), miR-330-3p, and EREG may have some effects in mouse hepatocarcinoma cell lines with different lymphatic metastasis potentials. …”
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    NONHSAT021545/miR-330-3p/EREG: A Cooperative Axis in Breast Cancer Prognosis and Treatment
  12. 3672
    “…We illustrate the robustness of DeepEdit by applying it to Schizosaccharomyces pombe and Homo sapiens transcriptome data. We anticipate DeepEdit to be a powerful tool for the study of RNA editing from a new perspective. …”
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    DeepEdit: single-molecule detection and phasing of A-to-I RNA editing events using nanopore direct RNA sequencing
  13. 3673
    “…Dissociated RIG-I exhibited homo-oligomerization, acquiring ability to physically associate with MAVS, and biological activity upon introduction into living cells. …”
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    Mechanisms of length-dependent recognition of viral double-stranded RNA by RIG-I
  14. 3674
    “…The obtained data, in combination with global reactivity descriptors calculated using HOMO and LUMO energy values, were used as explanatory variables. …”
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    Systematic Study of Solid-State Fluorescence and Molecular Packing of Methoxy-trans-Stilbene Derivatives, Exploration of Weak Intermolecular Interactions Based on Hirshfeld Surface Analysis
  15. 3675
    “…The dispersion index (%), asphaltene particle growth and the kinetic model agreed with the molecular modeling studies of the HOMO–LUMO energy of IL holds.…”
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    Lignosulfonate-Based Ionic Liquids as Asphaltene Dispersants
  16. 3676
    “…Dimerization of BASIC LEUCINE ZIPPER (bZIP) TFs are critical for their functions, but the molecular mechanism underlying the DNA binding and functional specificity of homo- versus heterodimers remains elusive. To address this gap, we present the double DNA Affinity Purification-sequencing (dDAP-seq) technique that maps heterodimer binding sites on endogenous genomic DNA. …”
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    Double DAP-seq uncovered synergistic DNA binding of interacting bZIP transcription factors
  17. 3677
    “…Besides the primary host, the revised list of hosts comprises two bats (Taphozous perforatus Geoffroy, 1818, Otonycteris hemprichii Peters, 1859) and the human (Homo sapiens Linnaeus, 1758). We also tried to identify pathogens in specimens of this tick collected from R. aegyptiacus in Oman. …”
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    Reticulinasus salahi (Acarina: Argasidae), a tick of bats and man in the Palaearctic and Afrotropics: review of records with the first pathogens detected
  18. 3678
    “…XR-4 can also act as a homo-PROTAC that induces MDM2 protein degradation. …”
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    Synthesis and Antineoplastic Activity of a Dimer, Spiroindolinone Pyrrolidinecarboxamide
  19. 3679
    “…Density functional theory (DFT) calculations have been carried out to gain deep insights into the electronic structure of these analogues. The low HOMO–LUMO gap implies that Rm3 is chemically active and MEP analysis shed light on the possible regions of electronic charge distribution. …”
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    Computational Insights and Virtual Screening of Repurposed FDA-Approved Drug Against SARS-CoV-2 Protease
  20. 3680
    “…The stability, HOS, and dissociation pathways of the tetrameric biotherapeutic enzyme (anticancer agent) l-asparaginase (ASNase) were studied. ASNase is a 140 kDa homo-tetramer, but the presence of intact octamers and degradation products with lower molecular weights was indicated by AF4–MALS/nMS. …”
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    Characterizing Non-covalent Protein Complexes Using Asymmetrical Flow Field-Flow Fractionation On-Line Coupled to Native Mass Spectrometry
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