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An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2
(Academic Press Inc Elsevier Science, San Diego, 2016)
We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH2 and BiH2. For each of these molecules the two lowest electronic states become degenerate at ...
Anion-pi interactions in active centers of superoxide dismutases
(Elsevier, 2018)
We investigated 1060 possible anion-pi interactions in a data set of 41 superoxide dismutase active centers. Our observations indicate that majority of the aromatic residues are capable to form anion-pi interactions, mainly ...
Mass spectrometry based proteomics as foodomics tool in research and assurance of food quality and safety
(Elsevier Science London, London, 2018)
Background.: As a comprehensive discipline that studies food and nutrition, foodomics requires reliable qualitative and quantitative information about the food proteome component in order to extract new integrative information ...
Coordination and redox interactions of β-lactam antibiotics with Cu2+ in physiological settings and the impact on antibacterial activity
(Elsevier, 2018)
An increase in the copper pool in body fluids has been related to a number of pathological conditions, including infections. Copper ions may affect antibiotics via the formation of coordination bonds and/or redox reactions. ...
Cell cycle, apoptosis, cellular uptake and whole-transcriptome microarray gene expression analysis of HeLa cells treated with a ruthenium(II)-arene complex with an isoquinoline-3-carboxylic acid ligand
(Elsevier, 2016)
Ruthenium(II)-arene complexes are promising drug candidates for the therapy of solid tumors. In previous work, seven new compounds of the general formula [Ru(eta(6)-p-cymene)(L1-7)Cl] were synthesized and characterized, ...
C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study
(American Chemical Society (ACS), 2016)
C-H/O interactions of aromatic C-H donors within proteins have been studied by analyzing the data in the Protein Data Bank (PDB). The C-H/O interactions were studied between aromatic donors; phenylalanine, tyrosine, and ...
Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
(Royal Soc Chemistry, Cambridge, 2016)
A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium ...
Structural aspects of 4-aminoquinolines as reversible inhibitors of human acetylcholinesterase and butyrylcholinesterase
(Elsevier Ireland Ltd, 2019)
Eight derivatives of 4-aminoquinolines differing in the substituents attached to the C(4)-amino group and C(7)were synthesised and tested as inhibitors of human acetylcholinesterase (AChE)and butyrylcholinesterase (BChE). ...
Functionalization of polypropylene, polyamide and cellulose acetate materials with pyrethrum extract as a natural repellent in supercritical carbon dioxide
(Elsevier, 2018)
This study discusses the possibility of supercritical solvent impregnation of polypropylene and polyamide fabrics as well as cellulose acetate in the form of beads and films with pyrethrum extract in order to fabricate ...
The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
(American Chemical Society (ACS), 2019)
Although the unusual structural, magnetic,electronic, and spin characteristics of manganocene hasintrigued scientists for decades, a unified explanation andrationalization of its properties has not yet been provided.Results ...