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Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone
(COST Action CA21101 "COSY", 2023)
The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7- benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo and heterochiral dimeric motifs ...
DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase
(COST Action CA21101 "COSY", 2023)
With computer simulations that assess pKas of critical residues, explore electron and proton pathways, and evaluate the energetics of PT and ET processes, we can provide a more in-depth understanding of the molecular ...
Synthesis of a New Family of Zn(II) Hydrazone Complexes: Characterisation, Catalytic Activity, and DFT Calculations
(COST action CA21101 (COSY), 2023)
The ligand (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide (HL1 ) was obtained from the condensation of 2-acetylthiazole and thiosemicarbazide. Upon reacting HL1 with Zn(BF4)2·6H2O and NaN3 in a solvent ...
Synthesis and characterization of Mn(II) and Fe(III) complexes with the condensation product of thiosemicarbazide and 2-acetylthiazole
(COST action CA21101 (COSY), 2023)
The HL ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide, was obtained from the condensation reaction of thiosemicarbazide and 2-acetylthiazole in water. The reaction of the HL ligand with the metal ...
Energetics and Kinetics of Steps in Proton Pumping Mechanism of Mammalian Cytochrome c Oxidase
(COST Action CA21101 "COSY", 2023)
Here we have included the conformational gating by Glu242 into a framework of the proposed His291 pumping model [4]. DFT/electrostatic calculations are employed to obtain energetics of the proton and electron transfer ...