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  1. 3101
    “…Herein, a de novo designed homo-heptameric peptide assembly (CC-Hept) where the esterase activity towards p-nitro-phenylacetate was obtained for introduction of the catalytic triad (Cys-His-Glu) into the hydrophobic matrix, is the object of the present combined molecular dynamics and quantum mechanics/molecular mechanics investigation. …”
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    On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study
  2. 3102
    “…PEHONDTBT film presented an absorption band centered at 498 nm, a band gap of 2.15 eV, and HOMO and LUMO energy levels of −5.31 eV and −3.17 eV, respectively. …”
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    Synthesis and Characterization of a 2,3-Dialkoxynaphthalene-Based Conjugated Copolymer via Direct Arylation Polymerization (DAP) for Organic Electronics
  3. 3103
    por Li, Jing, Wang, Pu, Pei, Yong
    Publicado 2020
    “…It is found that doping of S atom significantly tails the highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap and optical absorption properties of thiolate-protected gold cluster, representing a promising way to fabricate new monolayer-protected gold nanoparticles.…”
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    From Monolayer-Protected Gold Cluster to Monolayer-Protected Gold-Sulfide Cluster: Geometrical and Electronic Structure Evolutions of Au(60)S(n)(SR)(36) (n = 0–12)
  4. 3104
    “…Here we introduce the use of homo-FRET (Förster resonance energy transfer between identical fluorophores) fluorescence polarization to monitor dynamic changes in peroxiredoxin quaternary structure inside the crowded environment of living cells. …”
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    Real-time monitoring of peroxiredoxin oligomerization dynamics in living cells
  5. 3105
    “…A remarkably small highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap is confirmed by electrochemical measurement and theoretical calculations. …”
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    as-Indaceno[3,2,1,8,7,6-ghijklm]terrylene as a near-infrared absorbing C(70)-fragment
  6. 3106
    “…The density functional theory (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 analysis and DFT studies of 4-methyl-2-({[4-(tri­fluoro­meth­yl)phen­yl]imino}­meth­yl)phenol
  7. 3107
    “…The mol­ecular structure calculated by density functional theory is compared with the experimentally determined mol­ecular structure, and the HOMO–LUMO energy gap has been calculated.…”
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    Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-tri­methyl­quinoxaline-2,3(1H,4H)-dione monohydrate
  8. 3108
    “…We compared function and properties of CaMs from two evolutionarily distant species, the human (Homo sapiens) representing vertebrates, and the malaria parasite Plasmodium falciparum (Pf). …”
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    Comparison of ligand binding and conformational stability of human calmodulin with its homolog from the malaria parasite Plasmodium falciparum
  9. 3109
    por Govindammal, M., Prasath, M.
    Publicado 2020
    “…Molecular Electrostatic Potential (MEP) and HOMO-LUMO energies are very effective in the examination of charge transfer and distribution of the molecular structure. …”
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    Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach
  10. 3110
    “…The results indicated that, compared with other dyes, the dyes with cyanoacrylic acid and nitric acid exhibited more appropriate electron distributions in frontier molecular orbitals (FMOs), lower HOMO (the highest occupied molecular orbital) –LUMO (the lowest unoccupied molecular orbital) energy gaps, broader absorption spectral ranges as well as improved spectral characteristics in the near-infrared region and better intramolecular electron transfer (IET) characteristics with more electrons transferred to longer distances, but smaller orbital overlap. …”
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    Theoretical Analysis on Heteroleptic Cu(I)-Based Complexes for Dye-Sensitized Solar Cells: Effect of Anchors on Electronic Structure, Spectrum, Excitation, and Intramolecular and Interfacial Electron Transfer
  11. 3111
    “…Although Tlg2 has a pronounced tendency to form homo-tetramers, Vps45 can rescue Tlg2 tetramers into stoichiometric Vps45–Tlg2 complexes. …”
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    The Sec1/Munc18 protein Vps45 holds the Qa-SNARE Tlg2 in an open conformation
  12. 3112
    por Liu, Kewei, Cao, Lei, Du, Pufeng, Chen, Wei
    Publicado 2020
    “…In this work, by using the convolutional neural network (CNN), we proposed a new method, called im6A-TS-CNN, that can identify m(6)A sites in brain, liver, kidney, heart, and testis of Homo sapiens, Mus musculus, and Rattus norvegicus. …”
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    im6A-TS-CNN: Identifying the N(6)-Methyladenine Site in Multiple Tissues by Using the Convolutional Neural Network
  13. 3113
    “…The findings, it is argued, likely represent the oldest securely dated evidence for Homo sapiens in Arabia. The paleoecological evidence indicates a well-watered semi-arid grassland setting during human movements into the Nefud Desert of Saudi Arabia. …”
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    Human footprints provide snapshot of last interglacial ecology in the Arabian interior
  14. 3114
    “…Density functional theory (DFT) calculations showed that longer conjugation lengths resulted in decreased HOMO-LUMO gaps in the polymers. The optical band gaps (E(g,opt)) and electrochemical band gaps (E(g,cv)) were decreased from PDBT-Th to PDBT-Th:Th, however, PDBT-Th:2Th, PDBT-2Th, PDBT-2Th:Th and PDBT-2Th:2Th displayed the similar band gaps. …”
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    Electrochemical Synthesis and Electro-Optical Properties of Dibenzothiophene/Thiophene Conjugated Polymers With Stepwise Enhanced Conjugation Lengths
  15. 3115
    “…The electronic properties, HOMO and LUMO energies, are performed with TD-DFT reproduces good with the experimental findings. …”
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    Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method
  16. 3116
    “…Here we examined the role of cooperativity in Notch signaling by CRISPR-mediated engineering of mice in which neither Notch1 nor Notch2 can homo- or heterodimerize, essential for cooperative binding to sequence-paired sites (SPS) located near many Notch-regulated genes. …”
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    Notch dimerization and gene dosage are important for normal heart development, intestinal stem cell maintenance, and splenic marginal zone B-cell homeostasis during mite infestation
  17. 3117
    “…Despite this, we elaborated the computational studies of the corresponding compounds, to highlight electronic effect which include HOMO, LUMO, Molecular electrostatic potential (MEP) and molecular docking.…”
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    Synthesis, density functional theory (DFT) studies and urease inhibition activity of chiral benzimidazoles
  18. 3118
    “…DFT and ab initio single (B3LYP, MP2, CCSD, and QCISD) and ab initio multi-reference (MR-CISD) methods with three basis sets (6-311+G(d), aug-cc-pVDZ, and aug-cc-pVTZ) were employed to assess the diradical character of the investigated systems, in gas phase and DMSO solvent, from three criteria: (i) HOMO-LUMO energy gap, (ii) determination of energy difference between singlet and triplet wave functions, and (iii) quantification of the most significant diradical character (y(0), determined in the unrestricted formalism). …”
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    Diradicalar Character and Ring Stability of Mesoionic Heterocyclic Oxazoles and Thiazoles by Ab Initio Mono and Multi-Reference Methods
  19. 3119
    “…Similarity index (SiD) analysis showed that Homo sapiens posed a stronger selection pressure than Gallus gallus. …”
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    Analysis of the Codon Usage Pattern of HA and NA Genes of H7N9 Influenza A Virus
  20. 3120
    “…We present the structure of the soluble export gate homo-nonamer, CdsV, in complex with the central stalk protein, CdsO, of its cognate ATPase, both derived from Chlamydia pneumoniae. …”
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    “The structure of the Type III secretion system export gate with CdsO, an ATPase lever arm”
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