“…The glucose sensing by all the forms of Cu-Zn(n−1)O(n) clusters showed that the Cu–Zn(3)O(4), Cu-Wurtzite, and Cu-Rocksalt clusters are the most suitable for adsorbing the glucose guest. The HOMO/LUMO iso-surfaces of the complexes showed that the electron concentrations are localized in the d orbitals and mainly in the form of the d(10) orbitals around Zn atoms. …”
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“…Increasing the metal‐to‐ligand charge transfer (MLCT) excited state lifetime of polypyridine iron(II) complexes can be achieved by lowering the ligand's π* orbital energy and by increasing the ligand field splitting. In the homo‐ and heteroleptic complexes [Fe(cpmp)(2)](2+) (1(2+) ) and [Fe(cpmp)(ddpd)](2+) (2(2+) ) with the tridentate ligands 6,2’’‐carboxypyridyl‐2,2’‐methylamine‐pyridyl‐pyridine (cpmp) and N,N’‐dimethyl‐N,N’‐di‐pyridin‐2‐ylpyridine‐2,6‐diamine (ddpd) two or one dipyridyl ketone moieties provide low energy π* acceptor orbitals. …”
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“…We illustrate that the HOMO(Nu)–LUMO(Substrate) interaction is an all‐important factor for the observed reactivity. …”
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“…Anthracenes are well-known to undergo [4 + 2]-cycloadditions with dienophiles at their 9,10-positions (central ring) over 1,4-positions (terminal ring) guided by the relative aromatic stabilization energy of the two possible products, and also by harboring the largest orbital coefficients of the highest occupied molecular orbital (HOMO) at the 9,10-positions. We, herein, report a 1,4-selective [4 + 2]-cycloaddition strategy of 9,10-unsubstituted anthracenes by installing electron-donating substituents on the terminal rings which is heretofore unprecedented to the best of our knowledge. …”
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“…A significant inverse correlation was also found between specific immunoglobulin E (IgE) levels and ω-6 di-homo-gamma-linolenic acid (DGLA) and total PUFAs. …”
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“…Using density functional theory (DFT), electronic parameters such as the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) and the molecular electrostatic potential (MEPS) were calculated. …”
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“…NDI‐TBZT‐NDI had shallower HOMO and deeper LUMO levels than NDI‐BTT‐NDI. Hence, the facilitated charge injection resulted in ambipolar transistor performances with the optimized hole and electron mobilities of 0.00134 and 0.151 cm(2) V(−1) s(−1), respectively. …”
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“…MATERIALS AND METHODS: Using CT scans, bone rigidity (J) was calculated at three regions of interest (ROI) along femoral and humeral diaphyses in Homo, Pongo, Pan, and Gorilla with further comparisons made between species and subspecies divisions within Pan and Gorilla. …”
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“…The presence of the fullerene guest has enabled the selective scavenging of monomers capable of C–H···π interaction to form homo-tetrameric aggregates.…”
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“…The results reveal that all ZSC dyes of D-ZnS-π-A geometry (where D, S, and A denote to donor, salophen ligand, and acceptor, respectively) exhibit relatively lower HOMO energy compared to the structurally resembled porphyrin dye YD2-o-C8. …”
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“…Density functional theory calculations on the [M([9]aneS(3))](2+) and [M([12]aneS(4))](2+) (M = Ge, Sn, Pb) dications reveal that the HOMO is centered on the group 14 atom as a directional “lone pair”; it also retains a significant amount of positive charge.…”
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“…FMO analysis is used to estimate the changes in energy gap of C(2)N on complexation through HOMO-LUMO energies. These findings suggest that C(2)N surface is highly selective toward VX, and it might be a promising candidate for the detection of V-series nerve agents.…”
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“…According to this mechanism, changes in the length of the intrinsically disordered channel C-terminal chain, brought about by alternative splicing to yield the short A and long B chain subunit variants, dictate affinity to PSD-95 and further controls cluster homo-tetrameric Kv channel density. These results raise the hypothesis that heteromeric subunit assembly serves as a means to regulate Kv channel clustering. …”
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“…Further analysis showed that T. saginata has adapted host-specific codon usage patterns to sustain successful replication and transmission chains within hosts (Bos taurus and Homo sapiens). Generally, both natural selection and mutational pressure have an impact on the codon usage patterns of the protein-coding genes in T. saginata. …”
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“…Here, we report an effective strategy to optimize antimicrobial peptides by switching membrane disrupting to membrane penetrating and intracellular targeting by breaking the helical structure using racemic residues. Introducing β-homo-glycine into poly-β-lysine effectively reduces the toxicity of resulting poly-β-peptides and affords the optimal poly-β-peptide, βLys(50)HG(50), which shows potent antibacterial activity against clinically isolated methicillin-resistant Staphylococcus aureus (MRSA) and MRSA persister cells, excellent biosafety, no antimicrobial resistance, and strong therapeutic potential in both local and systemic MRSA infections. …”
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“…For a subset of these domains from Homo sapiens, we structurally validated 90.86% of the predictions by comparing their corresponding AlphaFold2 structures with structures from the CATH superfamilies to which they were assigned. …”
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“…P2X has seven subtypes (P2X1–7) and forms homo- and heterotrimers. The P2Y subtype is a G protein-coupled receptor with eight subtypes (P2Y1/2/4/6/11/12/13/14). …”
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“…Search Tool for Interacting Chemicals (STITCH) online tool identified 4 genes (CASP3, AKT1, HIF1A and IL10) as candidate targets of Sal in both rattus norvegicus and homo sapiens. Western blot and immunohistochemistry staining validated that Sal treatment decreased the phosphorylation levels of Akt and NF-κB p65, as well as cleaved caspase-3 and N-terminal fragments of GSDME (GSDME-N), suggesting that Sal might suppress pyroptosis through inactivating Akt/NF-κB and Caspase-3/GSDME pathways. …”
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“…These developments applicable to glycans include, inter alia, NMR experiments that reduce spectral overlap, use selective excitations, record tilted projections of multidimensional spectra, acquire spectra by multiple receivers, utilize polarization by fast-pulsing techniques, concatenate pulse-sequence modules to acquire several spectra in a single measurement, acquire pure shift correlated spectra devoid of scalar couplings, employ stable isotope labeling to efficiently obtain homo- and/or heteronuclear correlations, as well as those that rely on dipolar cross-correlated interactions for sequential information. …”
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“…Because of the adaptability of investigating four fluorophores simultaneously with a cost-effective method, this technique will have wide application for examining complex homo- and heterooligomerization in model and living systems.…”
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