“…Moreover, density of state (DOS) calculations supported the FMO analysis and displayed charge transfers from the HOMO to the LUMO in an effective manner. The λ(max) values of the investigated chromophores were observed to be greater than that of the reference compound. …”
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“…Considerably different electronic configurations were identified for the interfacial metal redox centers: a closed-shell system for Ni and a radical system for the Co with altered occupancy of HOMO/LUMO levels. The feasibility of fine-tuning the electronic properties of the bio-molecular SAM upon incorporation of various metal centers paves the way for the rational design of the optimal molecular interface between abiotic and biotic components of the viable green hybrid devices, e.g. solar cells, optoelectronic nanosystems and solar-to-fuel assemblies.…”
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“…Electrochemical tests indicated that the HOMO and LUMO values of these films were around −6.5 and −3.6 eV, and the energy gap difference was about 3.0 eV. …”
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“…SmProt incorporated 638,958 unique small proteins curated from 3,165,229 primary records, which were computationally predicted from 419 ribosome profiling (Ribo-seq) datasets or collected from literature and other sources from 370 cell lines or tissues in 8 species (Homo sapiens, Mus musculus, Rattus norvegicus, Drosophila melanogaster, Danio rerio, Saccharomyces cerevisiae, Caenorhabditis elegans, and Escherichia coli). …”
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“…Here, we present seven nanobodies, derived from llama (Lama glama) immunization, that bind to human C4b (Homo sapiens) with high affinities ranging from 3.2 nM to 14 pM. …”
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“…To address this, we employed computational molecular dynamics calculations to explore the topology of interactions between these two, based on experimentally determined homo-dimerization interfaces observed in crystal structures of ERAP2 or homologous enzymes. …”
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“…The two compounds exhibit similar HOMO levels of −5.64 eV for PyOxd-mCz and −5.63 eV for PyOxd-pCz and the same LUMO level of −2.60 eV. …”
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“…The energy level, distribution shape, and density of highest occupied molecular orbital (HOMO) and of lowest unoccupied molecular orbital (LUMO) were computed for all three derivatives and compared in the neutral and oxidized forms. …”
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“…The hypothetical protein pecanex-like protein 2 Homo sapiens (PCNXL2) is found to be mutated in colorectal carcinoma with microsatellite instability; therefore, annotation of the function of PCNXL2 in tumorigenesis is very important. …”
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“…We have calculated the values of dihedral angle, inter-ring bond length, bond length alteration parameters, HOMO–LUMO gap, ionization potential, electron affinity, partial density of states, reorganization energies for holes and electrons, charge transfer rate for holes and electrons of the seven types of compounds designed via molecular engineering. …”
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“…Studies of Mus musculus and Homo sapiens account for approximately 90% of the total ATAC-seq data, while other species are still in the process of accumulating data. …”
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“…IBI37G5 depends on both antibody bivalency and GITR homo-dimerization for efficient receptor cross-linking. …”
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“…The cycloaddition reactions have been found to be HOMO(cyclopropene)–LUMO(ylide) controlled while the transition-state energies for the reaction of 3-methyl-3-phenylcyclopropene with PRP are fully consistent with the experimentally observed stereoselectivity.…”
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“…Vesicle-inducing protein in plastid 1 (VIPP1), characteristic to oxygenic photosynthetic organisms, is a membrane-remodeling factor that forms homo-oligomers and functions in thylakoid membrane formation and maintenance. …”
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“…The highest occupied (HOMO) and the lowest unoccupied molecular (LUMO) orbitals were in the range of −3.86–−3.60 eV and −5.46–−5.17 eV, respectively, resulting in a very low energy band gap below 1.7 eV. …”
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“…The reaction is proposed to proceed through a tandem oxygen transfer cyclization/(3 + 2) cycloaddition/(homo-)hetero-Claisen rearrangement reaction. The resulting polycyclic system is richly decorated with transformable functionalities, such as carbonyl, imine and diene, which enables diversity-oriented synthesis of alkaloid-like polycyclic framework.…”
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“…TransformerGO outperforms classic semantic similarity measures on gold standard PPI datasets and state-of-the-art machine-learning-based approaches on large datasets from Saccharomyces cerevisiae and Homo sapiens. We show how the neural attention mechanism embedded in the transformer architecture detects relevant functional terms when predicting interactions. …”
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“…The properties like magnetic moment, charge transfer, relative stability, HOMO–LUMO gap, photoelectron spectra, and infrared and Raman spectra have been predicted. …”
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“…Herein, we report the controlled self-assembly of a series of homo/heterometallic coordination hosts (Me(4)enPd)(2n)(ML)(n) [n = 2/3; M = Zn(ii)/Co(ii)/Ni(ii)/Cu(ii)/Pd(ii)/Ag(i); Me(4)en: N,N,N′,N′-tetramethylethylenediamine] with different shapes (tube/cage) from a flexible tetraazacyclododecane-based pyridinyl ligand (L) and cis-blocking Me(4)enPd(ii) units. …”
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“…Finally, we used the available structures of BTB domain dimers and newly constructed models in extended molecular dynamics simulations (500 ns) to understand the energetic determinants of homo- and heterodimer formation. We conclude that heterodimer formation, although frequently described as less preferred than homodimers, is a possible mechanism to increase the combinatorial specificity of this transcription factor family.…”
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