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“…Furthermore, a quantum computational study was computed at the B3LYP/6-311G++(d,p) level of theory to investigate the density functional theory-based chemical reactivity parameters and HOMO–LUMO energy gap of the synthesized derivatives. …”
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“…In this study, BmVps13d protein shared 30.84% and 34.35% identity with that of in Drosophila melanogaster and Homo. sapiens, respectively. The expressions of BmVps13d were significantly higher in the midgut and silk gland of JS (high silk yield) than in that of L10 (low silk yield). …”
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“…Expression of the mutant Kv7.1 channel in both homo- and heterozygous conditions in the presence of auxiliary subunit KCNE1 results in a significant decrease in tail current densities compared to the expression of wild-type (WT) Kv7.1 and KCNE1. …”
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“…Therefore, sustainable food security must be considered a fundamental human right and responsibility for safeguarding the survival and progress of the sociotypes of humankind (Homo culturus) worldwide.…”
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“…Moreover, density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behavior was elucidated to determine the energy gap of 4.53 eV.…”
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“…The differences in molecular orbital (highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)) distributions between the neutral and deprotonated BP, their absorption spectra, and the energetics and fate of various photoproducts produced throughout the photodegradation are discussed. …”
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“…The strongest bathochromic and hyperchromic effects were observed for copigmentation with tannic acid (Tan), which might be attributable to the fact that its HOMO-LUMO energy gap was the smallest among the investigated copigments, and because it has a greater number of phenolic aromatic and groups to form more van der Waals and hydrogen bond interactions. …”
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“…(1) Background: The widespread application of ChIP-seq technology requires annotation of cis-regulatory modules through the search of co-occurred motifs. (2) Methods: We present the web server Motifs Co-Occurrence Tool (Web-MCOT) that for a single ChIP-seq dataset detects the composite elements (CEs) or overrepresented homo- and heterotypic pairs of motifs with spacers and overlaps, with any mutual orientations, uncovering various similarities to recognition models within pairs of motifs. …”
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“…A major conclusion is that these channels exhibit a remarkable pore conformational flexibility. Homo-FRET measurements reveal a large change in W55–W55 intersubunit distances, enabling the selectivity filter (SF) to admit different species, thus, favoring poor or no selectivity. …”
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“…While previous studies are mostly focused on the emulation of the basic memory functions of homo-synapses using single-gate transistors, multi-gate transistors offer opportunities for the mimicry of more complex and advanced memory formation behaviors in biological hetero-synapses. …”
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“…Upon activation, RIPK1, ZBP1, and TRIF each hetero-oligomerize with RIPK3 and induce the assembly of an amyloid-like structure of RIPK3 homo-oligomers. These act as docking stations for the recruitment of the pseudokinase mixed-lineage kinase domain like (MLKL), the pore-forming executioner of necroptosis. …”
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“…The space charge accumulation is measured at 30 °C under 20–60 kV/mm, resulting in less homo-charges and hetero-charges with the increase in DCP. …”
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“…A computational study of two dyes using DFT (Density Functional Theory) calculations were also performed to calculate thermodynamic properties such as the free energy, dipole moment, HOMO–LUMO energy gap, chemical potential, global hardness, softness, global electrophilicity index, ionization potential, electron affinity, etc. …”
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“…The energy gap (E(g)), frontier orbital energies (E(HOMO), E(LUMO)) and reactivity parameters (like chemical hardness and global hardness) were calculated using density functional theory with B3LYP/6–311++G (d,p) level of theory. …”
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“…At the same time, we show that an analogy between the KH atom and a homo-nuclear diatomic molecule cannot be extended too far. …”
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“…In particular, the anionic YGe(16)(–) nanocluster is found to be the most stable structure in the size range of n = 6–20 through analyzes of the relative stability, highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap, spherical jellium model, and isochemical shielding surface. …”
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“…While the isotherms provide insights into thermodynamical aspects, such as transition pressure, compression/decompression hysteresis, and preferential homo- and heterochiral interactions, GIXD reveals the molecular structural arrangements on the Ångström scale. …”
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“…It is demonstrated that the inserted CrO(x) not only effectively reduces defect sites via redox shuttle at perovskite contact, but also decreases valence band maximum (VBM)‐HOMO offset between perovskite and Spiro‐OMeTAD. …”
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“…However, significant sequence divergence between corresponding fragments was indicated by larger than usual differences in thresholds between corresponding homo- and heteroduplexes. Denaturation bubbles of 0.1–0.5 kb were detected and hence small regions of heterogeneity between the genomes (180 kb) of variola and monkeypox viruses were localised. …”
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