“…Following ligand binding, ERBB receptors homo‐ or hetero‐dimerize, leading to a head‐to‐tail arrangement of the intracellular kinase domains, where the “receiver” kinase domain of one ERBB is activated by the “activator” domain of the other ERBB in the dimer. …”
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“…These complexes are the dynamically stable (up to 1500 K) global energy minima with the HOMO-LUMO gaps of 7.15 to 7.42 eV and first vertical detachment energies of 6.14 to 6.66 eV (being very high for anions), suggesting their high probability for experimental realization in both gas-phase and condensed phases. …”
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“…Interestingly, the lowest energy structure of SeB(9)(−) is a three-dimensional mushroom-shaped structure, and the SeB(9)(−) cluster displays the largest HOMO–LUMO gap of 5.08 eV, which shows the superior chemical stability. …”
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“…The sciatic nerves in right and left inferior limbs were cut in AT1a knockout homo (AT1a(−/−)) male mice and wild-type (AT1a(+/+)) male mice. …”
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“…Methods: In this study, we proposed a new model called PseU-ST to identify Ψ sites in Homo sapiens (H. sapiens), Saccharomyces cerevisiae (S. cerevisiae), and Mus musculus (M. musculus). …”
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“…Using physicochemical (stretch–bend, hydrogen bond acceptor, Connolly molecular area, polar surface area, total connectivity) and electronic (total energy, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels) molecular descriptors, compound 6d is identified as the optimal scaffold for drug design based on in silico screening tests. …”
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“…Chromatographic retention factor log k(IAM) obtained from immobilized artificial membrane (IAM) HPLC with buffered, aqueous mobile phases and calculated molecular descriptors (molecular weight — log M(W); molar volume — V(M); polar surface area — PSA; total count of nitrogen and oxygen atoms -(N + O); count of freely rotable bonds — FRB; H-bond donor count — HD; H-bond acceptor count — HA; energy of the highest occupied molecular orbital — E(HOMO); energy of the lowest unoccupied orbital — E(LUMO); dipole moment — DM; polarizability — α) obtained for a group of 175 structurally unrelated compounds were tested in order to generate useful models of solutes’ soil-water partition coefficient normalized to organic carbon log K(oc). …”
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“…The electronic properties of both ligands and complexes were investigated by electrochemical, density functional theory (DFT), and photophysical methods showing that, compared to the naphthalene analogues, the azaborine ligand induces a larger band gap in the corresponding complexes, resulting in increased redox gap (basically because of the highest occupied molecular orbital (HOMO) stabilization) and blue-shifted emission bands (e.g., λ(max) = 523 vs 577 nm for 2avs2b, in acetonitrile solution at 298 K). …”
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“…The Arapaima gigas thyrotropin (ag-TSH) model, solved by AlphaFold, was used in molecular dynamics simulations with Scleropages formosus receptor, providing similar values of free energy ΔG(bind) and ΔG(PMF) in comparison with Homo sapiens model. The recombinant expression in HEK293F cells reached a yield of 25 mg/L, characterized via chromatographic and physical-chemical techniques. …”
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“…The lowest HOMO-LUMO band gap obtained was 1.223 eV for FD2 compound in comparison to the reference molecule (FCO-2FR1) i.e., 2.053 eV. …”
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“…Finally, dipole moment and HOMO-LUMO analysis showed the free energy of the solution in the water phase and chemical reactivity, which are particularly useful for determining the cellular uptake of the NPs. …”
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“…From a literature review, a total of 136 genes have found to be associated with PD in GWAS studies, of which 11 are strongly evolutionary conserved between Homo sapiens and D. melanogaster. By ubiquitous gene expression knockdown of the PD-genes in D. melanogaster, the flies’ escape response was investigated by assessing their negative geotaxis response, a phenotype that has previously been used to investigate PD in D. melanogaster. …”
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“…Transthyretin (TTR) is a homo-tetramer protein involved in the transport of thyroid hormone (thyroxine; T4) in the plasma and cerebrospinal fluid. …”
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“…Therefore, laccase-mediated homo- and heteromolecular coupling reactions result in derivatized or newly synthesized antibiotics. …”
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“…Previously, we developed a coronavirus disease 2019 (COVID-19) protein subunit vaccine ZF2001® based on the tandem homo-prototype receptor-binding domain (RBD)-dimer of the SARS-CoV-2 spike protein. …”
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“…From a pan-European perspective, the spatiotemporal fluctuation of the NPP versus the subsistence strategies adopted by Protoaurignacian groups in the continent supports rapid Homo sapiens dispersal and resilience in a mosaic of environments that were affected by significant climate changes.…”
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“…BACKGROUND/AIMS: We aimed to investigate the role and working mechanism of Homo sapiens circular RNA_0003602 (hsa_circ_0003602) in colorectal cancer (CRC) development. …”
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“…In addition, the experimentally observed HOMO and LUMO values were in good agreement with the theoretical calculation by the DFT-B3LYP/6-31+G**/LanL2TZf level of theory.…”
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“…After that, the density functional theory (DFT) was used to determine chemical characterizations such as the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), softness, and hardness, etc. …”
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