Spectroscopic/Computational Characterization and the X-ray Structure of the Adduct of the VIVO–Picolinato Complex with RNase A
Sign Up to like & getrecommendations! Published in 2021 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.1c02912
Abstract: The structure, stability, and enzymatic activity of the adduct formed upon the reaction of the V–picolinato (pic) complex [VIVO(pic)2(H2O)], with an octahedral geometry and the water ligand in cis to the V=O group, with the… read more here.
Keywords: spectroscopic computational; computational characterization; rnase; structure ... See more keywords
Computational Characterization of Unsupported Au(I)···Ir(I) Metallophilic Interactions: Evidence for Strong Dispersive Stabilization
Sign Up to like & getrecommendations! Published in 2025 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.5c03295
Abstract: Unsupported metallophilic interactions remain experimentally unexplored in gold–iridium heterobimetallic complexes. To address this gap, we conducted a computational study on a series of model systems of the form [Ir(CO)X(PH3)2][AuR2], where X = Cl, Br, and… read more here.
Keywords: unsupported metallophilic; evidence strong; characterization unsupported; interactions evidence ... See more keywords
Computational Characterization of Ultrathin Polymer Membranes in Liquids
Sign Up to like & getrecommendations! Published in 2018 at "Macromolecules"
DOI: 10.1021/acs.macromol.8b01387
Abstract: Polymer membranes are ubiquitously utilized in a wide variety of technological applications; thus, the characterization and fundamental understanding of their properties in relevant working environment are indispensable. In this study, we develop a methodology to… read more here.
Keywords: methodology; computational characterization; membranes liquids; polymer membranes ... See more keywords
Computational characterization of inhaled droplet transport to the nasopharynx
Sign Up to like & getrecommendations! Published in 2021 at "Scientific Reports"
DOI: 10.1038/s41598-021-85765-7
Abstract: How human respiratory physiology and the transport phenomena associated with inhaled airflow in the upper airway proceed to impact transmission of SARS-CoV-2, leading to the initial infection, stays an open question. An answer can help… read more here.
Keywords: usepackage; transport; computational characterization; characterization inhaled ... See more keywords
Experimental identification and computational characterization of a novel extracellular metalloproteinase produced by Clostridium sordellii † †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6ra27654g Click here for additional data file.
Sign Up to like & getrecommendations! Published in 2017 at "Rsc Advances"
DOI: 10.1039/c6ra27654g
Abstract: The open (white, green) vs. closed (purple, cyan) structures of Clostridium sordellii metalloproteinase. read more here.
Keywords: characterization novel; metalloproteinase; identification computational; computational characterization ... See more keywords
Integrated ESI-MS/EPR/computational characterization of the binding of metal species to proteins: vanadium drug–myoglobin application
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic Chemistry Frontiers"
DOI: 10.1039/c9qi00179d
Abstract: An integrated strategy based on ESI-MS spectrometry, EPR spectroscopy and docking/QM computational methods is applied to the systems formed by VIVO2+ ions and four potential VIVOL2 drugs and myoglobin. This approach is generizable to other… read more here.
Keywords: esi epr; computational characterization; epr computational; binding metal ... See more keywords
Spectroscopic and computational characterization of lanthanide-mediated N–H and C–H bond activation of methylamine
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Physics"
DOI: 10.1063/5.0020837
Abstract: Ln (Ln = La and Ce) atom reactions with methylamine are carried out in a pulsed-laser vaporization supersonic molecular beam source. A series of dehydrogenation species are observed with time-of-flight mass spectrometry, and the dehydrogenated… read more here.
Keywords: mediated bond; characterization lanthanide; spectroscopic computational; bond activation ... See more keywords
Composition as Nonlinear Combination in Semantic Space: A Computational Characterization of Compound Processing
Sign Up to like & getrecommendations! Published in 2025 at "Cognitive science"
DOI: 10.1111/cogs.70039
Abstract: Most Chinese words are compounds formed through the combination of meaningful characters. Yet, due to compositional complexity, it is poorly understood how this combinatorial process affects the access to the whole-word meaning. In the present… read more here.
Keywords: process; combination; compound processing; compound ... See more keywords
Computational Characterization of the mtORF of Pocilloporid Corals: Insights into Protein Structure and Function in Stylophora Lineages from Contrasting Environments
Sign Up to like & getrecommendations! Published in 2019 at "Genes"
DOI: 10.3390/genes10050324
Abstract: More than a decade ago, a new mitochondrial Open Reading Frame (mtORF) was discovered in corals of the family Pocilloporidae and has been used since then as an effective barcode for these corals. Recently, mtORF… read more here.
Keywords: mtorf pocilloporid; mtorf; computational characterization; function ... See more keywords
COMPUTATIONAL CHARACTERIZATION OF THE USE OF HYDROGEN IN A BURNER NOWADAYS USING NATURAL GAS
Sign Up to like & getrecommendations! Published in 2024 at "DYNA"
DOI: 10.6036/11063
Abstract: The implementation of hydrogen as a fuel in industrial applications is an upward trend, and poses a challenge for the design of furnace burners. This article aims to advance in the knowledge of hydrogen combustion,… read more here.
Keywords: natural gas; burner; geometry; hydrogen ... See more keywords