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Mostrando ítems 101-110 de 2036
Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis
(Springer, 2018-07)
We report here the results of two theoretical models to predict the inhibitory effect of inhibitors of sphingosine kinase 1 that stand on different computational basis. The active site of SphK1 is a complex system and the ...
1,2,4,5-Benzenetetracarboxylic acid: A versatile hydrogen bonding template for controlling the regioselective topochemical synthesis of head-to-tail photodimers from stilbazole derivatives
(Royal Society of Chemistry, 2018-03)
The crystal engineering of hydrogen bonded organic assemblies based on 1,2,4,5-benzenetetracarboxylic acid (H4bta) and stilbazole derivatives (1-10) is exploited to provide regio-controlled [2 + 2] photocycloadditions in ...
Supramolecular assemblies of cis-palladium complexes dominated by C-H center dot center dot center dot Cl interactions
(Elsevier B.V., 2006-05-01)
Two cis-related palladium(II) complexes [PdCl(2)(PPh(3))(tu)] (1) and [PdCl(2)(tmen)] (2) {PPh(3) = triphenylphosphine, tu = thiourea, tmen = N,N,N,N-tetramethylethylenediamine} have been synthesized and characterized by ...
Supramolecular assemblies of cis-palladium complexes dominated by C-H center dot center dot center dot Cl interactions
(Elsevier B.V., 2006-05-01)
Two cis-related palladium(II) complexes [PdCl(2)(PPh(3))(tu)] (1) and [PdCl(2)(tmen)] (2) {PPh(3) = triphenylphosphine, tu = thiourea, tmen = N,N,N,N-tetramethylethylenediamine} have been synthesized and characterized by ...
Protein-Cofactor Interactions in Bacterial Reaction Centers from Rhodobacter sphaeroides R-26: II. Geometry of the Hydrogen Bonds to the Primary Quinone QA- by 1H and 2H ENDOR Spectroscopy
(Cell Press, 2007-12)
The geometry of the hydrogen bonds to the two carbonyl oxygens of the semiquinone QA- in the reaction center (RC) from the photosynthetic purple bacterium Rhodobacter sphaeroides R-26 were determined by fitting a spin ...
The role of pi-interactions and hydrogen bonds in fully protective synthetic malaria vaccine development
(2017)
Analysis of ourPlasmodium falciparummalaria parasite peptides'1H-NMR database in the search for H-bonds andp-interactions led us to correlate their presence or absence with a peptide's particularimmunological behavior. It ...
Insufficiently dehydrated hydrogen bonds as determinants of protein interactions
(National Academy of Sciences, 2003-01-07)
The prediction of binding sites and the understanding of interfaces associated with protein complexation remains an open problem in molecular biophysics. This work shows that a crucial factor in predicting and rationalizing ...
Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
(Elsevier, 2013-01)
The interaction of two-hydrogen atoms in a zone of g-Fe55Cr25Ni20 alloy having a vacancy (V) was studied by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The impurities are located ...
Grids III: Hydrogen Bridges in Introductory Chemistry
(2021)
Based on IUPAC recommendations for the
definition of the hydrogen bond, a series of
grids is presented to provide instructors of
introductory chemistry courses with visual
examples of H-bridged systems. The grids ...
The bonding interactions in fluorinated vinylogous amides: a CF3-substituted carbonyl-β-aminoenone as a case study
(Wiley VCH Verlag, 2020-11)
A new perfluoromethylated vinylogous amide, (Z)-4,4,4-trifluoro-1-(2- hydroxyphenyl)-3-(2-methoxyethylamino)-2-buten-1-one, is chosen as an example to investigate the bonding interactions in solid state. The Z, s-cis form ...