“…The energy optimized structures and HOMO–LUMO levels were calculated using DFT, TD-DFT analysis and were employed by means of hybrid functional theory (B3LYP) at 6-31G (d,p) basis set in the Gaussian 09 package. …”
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“…Our approach retrieved many homo(eo)logous sequences for genes involved in trehalose metabolism, paving the way to discover the role of T6P signaling in sugarcane.…”
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“…In particular, the structure and function of the hippocampal trisynaptic circuit (HTC) is conserved from rodents to primates, including Homo sapiens, suggesting that the effects of therapeutic agents and other potential neurologically active agents, whether beneficial or adverse, are likely to translate across species when interrogated using a conserved neural circuitry platform. …”
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“…In the frontier molecular orbital theory calculations of the supramolecular system of 4OA-N@C(60), the HOMO is distributed on 4OA-N and the LUMO is localized on fullerene. …”
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“…Differentially expressed genes converted to Homo sapiens orthologues were used for Ingenuity Pathway Analysis. …”
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“…In addition, study of the frontier molecular orbitals of these compounds by DFT-based optimization at the level of B3LYP and the 6-311G(d,p) basis set showed negative values of the HOMO and LUMO, indicating that the ligands are energetically stable, which is essential for forming a stable ligand–protein complex. …”
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“…It is home to the earliest currently known Homo sapiens (Jebel Irhoud) and several late Middle Stone Age (MSA) fossils, notably Kébibat, Contrebandiers 1, Dar-es-Soltane II H5 and El Harhoura. …”
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“…In this review, we performed literature-based data mining in studies using liquid chromatography-tandem mass spectroscopy that analyzed cerebrospinal fluid samples from healthy adult humans (Homo sapiens); mice (Mus musculus); sheep (Ovis aries); chickens (Gallus gallus); and two parrot species, the budgerigar (Melopsittacus undulatus) and cockatiel (Nymphicus hollandicus). …”
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“…Additionally, molecular docking and DFT studies were also performed to determine the putative binding mode of potent inhibitors within the enzyme active site. HOMO, LUMO, ΔE, and molecular electrostatic potential maps were computed by DFT and the charge transfer regions within the molecules were identified to find out the regions for electrophilic and nucleophilic attack.…”
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“…However, the production of human growth factors and cytokines in heterologous systems is still challenging because they often act as complex forms, such as homo- or hetero-dimers, and their production is tightly regulated in vivo. …”
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“…The naturally occurring homo-polyamide biopolymer, ε-poly-L-lysine (ε-PL) consists of 25–35 L-lysine residues with amide linkages between α-carboxyl groups and ε-amino groups. ɛ-PL exhibits several useful properties because of its unusual structure, such as biodegradability, water solubility, no human toxicity, and broad-spectrum antibacterial activities; it is widely applied in the fields of food, medicine, clinical chemistry and electronics. …”
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“…They can properly match the donor PTB7-Th, and show the appropriate surface morphology of the active layer in this work; (3) Compared with IDTz-BARO, IDTz-BARS has deeper LUMO and HOMO energy levels. In combination with PTB7-Th, it shows 4.39% device efficiency, 8.09 mA cm(−2) short-circuit current density and 1.00 V open circuit voltage.…”
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“…This result shows the influence of the chlorine counter ions on the peaks position related to the HOMO → LUMO transition, since the π → polaron transition occurs due to the creation of the energy states due to the presence of counter ions. …”
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“…Local isolates Staph-2 and Staph-3 were closely related to Bos taurus nuc gene (bovine S. aureus), while Staph-1 was closely related to Homo sapiens (human S. aureus) indicating shifting of host. …”
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“…Optical, structural, and energetical analyses indicate that MPTA molecular packing is strongly disrupted by C(60), resulting in a larger (370 meV) HOMO level shift. This results in greater energetic inhomogeneity including possible MPTA-C(60) adduct formation, leading to deep trap states which limit the low-light photoresponse time. …”
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“…Neonatal head circumference (HC) not only represents the brain size of Homo sapiens, but is also an important health risk indicator. …”
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“…The functionality of GECKO is expanded with an automated framework for continuous and version-controlled update of enzyme-constrained GEMs, also producing such models for Escherichia coli and Homo sapiens. In this work, we facilitate the utilization of enzyme-constrained GEMs in basic science, metabolic engineering and synthetic biology purposes.…”
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“…This work demonstrates chiral gold nanoparticle synthesis using single-stranded oligonucleotide as a chiral shape modifier. The homo-oligonucleotide composed of Adenine nucleobase specifically show a distinct chirality development with a dissymmetric factor up to g ~ 0.04 at visible wavelength, whereas other nucleobases show no development of chirality. …”
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“…The optimized geometries, along with the MEP map and HOMO → LUMO of the metal complexes, were studied.…”
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“…Here we predict thousands of gene functions in five model eukaryotes (Saccharomyces cerevisiae, Caenorhabditis elegans, Drosophila melanogaster, Mus musculus and Homo sapiens) using machine learning models exclusively trained with features derived from the location of genes in the genomes to which they belong. …”
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