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  1. 2601
    “…Due to the efficient π–π overlap between the anchor groups and graphene and the location of frontier orbitals relative to the EBG Fermi energy, we predict HOMO-dominated transport. An on–off ratio as high as 150 is predicted for the device, which could be utilized with small gate voltages in the range of ±0.1 V. …”
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    Electron and heat transport in porphyrin-based single-molecule transistors with electro-burnt graphene electrodes
  2. 2602
    “…Near-edge X-ray absorption fine structure (NEXAFS) and resonant inelastic X-ray scattering (RIXS) measurements at the nitrogen K-edge of para-aminobenzoic acid reveal both pH- and solvent-dependent variations in the ionisation potential (IP), 1s→π* resonances and HOMO–LUMO gap. These changes unequivocally identify the chemical species (neutral, cationic or anionic) present in solution. …”
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    Chemical Speciation and Bond Lengths of Organic Solutes by Core-Level Spectroscopy: pH and Solvent Influence on p-Aminobenzoic Acid
  3. 2603
    “…To elucidate whether the resulting N(2)-modified 5’ cap is a suitable dipolarophile for photoclick reactions, we used Kohn–Sham density functional theory (KS-DFT) and calculated the HOMO and LUMO energies of this molecule and nitrile imines. …”
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    Quantum Chemical Calculations and Experimental Validation of the Photoclick Reaction for Fluorescent Labeling of the 5’ cap of Eukaryotic mRNAs
  4. 2604
    por Kumar, Naresh, Pruthi, Vikas
    Publicado 2014
    “…Comparisons between experimental and simulated data of spectroscopic analysis and geometrical parameters was accomplished for their statistical validation and the values of correlation coefficient for (1)H and (13)C-NMR chemical shifts, bond lengths and bond angles were found to be 0.934, 0.951, 0.943 and 0.961, respectively. The HOMO and LUMO analyses were used to find out the charge transfer within the ferulic acid. …”
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    Structural elucidation and molecular docking of ferulic acid from Parthenium hysterophorus possessing COX-2 inhibition activity
  5. 2605
    “…From inhibition of HP1-α homo-oligomerization we find the slow turn rates (20–100 ms) are dimer dependent. …”
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    Spatiotemporal regulation of Heterochromatin Protein 1- alpha oligomerization and dynamics in live cells
  6. 2606
    “…It is found that when the pressure variation on the surface of TPE-An film was increased to be over 4.38 × 10(4) Pa, the shrink of the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap can arrive at 1.1 eV. …”
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    Exploring the Intrinsic Piezofluorochromic Mechanism of TPE-An by STS Technique
  7. 2607
    por Theofanopoulou, Constantina
    Publicado 2015
    “…On the grounds that (i) white matter myelination is delayed relative to other brain structures and, in humans, is protracted compared with other primates and that (ii) neural connectivity is linked genetically to our brain/skull morphology and language-ready brain, I argue that one significant evolutionary change in Homo sapiens’ lineage is the interhemispheric connectivity mediated by the Corpus Callosum. …”
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    Brain asymmetry in the white matter making and globularity
  8. 2608
    por Madan, Vanesa, Bartenschlager, Ralf
    Publicado 2015
    “…Owing to its ability to insert into membranes and assemble into homo-oligomeric complexes that function as minimalistic ion channels, HCV p7 is a member of the viroporin family. …”
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    Structural and Functional Properties of the Hepatitis C Virus p7 Viroporin
  9. 2609
    “…Computational studies indicate a unique mode of binding of compound 4 to heme through the HOMO located on a biphenyl moeity, which may partly explain the high antiplasmodial activity observed for this compound.…”
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    Synthesis of New 4-Aminoquinolines and Evaluation of Their In Vitro Activity against Chloroquine-Sensitive and Chloroquine-Resistant Plasmodium falciparum
  10. 2610
    “…We now report the development of a novel ASO design in which such short ASO monomers to one or more targets are co-synthesized as homo- or heterodimers or multimers via phosphodiester linkers that are stable in plasma, but cleaved inside cells, releasing the active ASO monomers. …”
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    Enhancing antisense efficacy with multimers and multi-targeting oligonucleotides (MTOs) using cleavable linkers
  11. 2611
    “…Having established the formation of glycine homo-oligopeptides, we then demonstrated the co-condensation of glycine with eight other amino acids (Ala, Asp, Glu, His, Lys, Pro, Thr and Val), incorporating a range of side-chain functionality.…”
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    Formation of oligopeptides in high yield under simple programmable conditions
  12. 2612
    “…In this study, we chose two pairs of AEPs from the conventional and deconvolution paradigms, which represent the homo-AEPs from a homogenous group and the hetero-AEPs from two heterogeneous groups. …”
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    Simulation on the Comparison of Steady-State Responses Synthesized by Transient Templates Based on Superposition Hypothesis
  13. 2613
    “…Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. …”
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    First-principles study of the effect of functional groups on polyaniline backbone
  14. 2614
    por Prang, Thomas C.
    Publicado 2015
    “…However, tali attributed to temporally younger taxa like Australopithecus africanus and Homo floresiensis are more similar to those of A. sediba. …”
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    Rearfoot posture of Australopithecus sediba and the evolution of the hominin longitudinal arch
  15. 2615
    “…The growth remodelling identified in these fossil hominins is shared with Australopithecus and early Homo but not with modern humans suggesting that the modern human face is developmentally derived.…”
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    Ontogeny of the maxilla in Neanderthals and their ancestors
  16. 2616
    “…Insights into the mechanism of synergy between these two peptides are obtained via implicit solvent modeling of homo- and heterodimers and analysis of interactions in the atomistic simulations. …”
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    Pore Structure and Synergy in Antimicrobial Peptides of the Magainin Family
  17. 2617
    “…The true nitrilases expand upon this basic dimer and form large spiral or helical homo-oligomers. The formation of this larger structure is linked to both the activity and substrate specificity of these nitrilases. …”
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    Probing an Interfacial Surface in the Cyanide Dihydratase from Bacillus pumilus, A Spiral Forming Nitrilase
  18. 2618
    “…RS1, also known as retinoschisin, is a disulphide-linked, discoidin domain containing homo-oligomeric protein that plays a crucial role in maintaining the cellular and synaptic organization of the retina. …”
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    Cog-Wheel Octameric Structure of RS1, the Discoidin Domain Containing Retinal Protein Associated with X-Linked Retinoschisis
  19. 2619
    “…SpoIIIE is a homo-hexameric dsDNA translocase responsible for completing chromosome segregation in Bacillus subtilis. …”
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    Two-subunit DNA escort mechanism and inactive subunit bypass in an ultra-fast ring ATPase
  20. 2620
    “…The method was tested on two 8-homo-nucleotide ssRNA-protein complexes and was able to identify the binding site on the protein within 10 Å. …”
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    Binding Site Identification and Flexible Docking of Single Stranded RNA to Proteins Using a Fragment-Based Approach
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