A DFT study of isolated histidine interactions with metal ions (Ni2+, Cu2+, Zn2+) in a six-coordinated octahedral complex

Photochemical approach for multiplexed biofunctionalisation of GaAs

“…XPS analysis was used as evidence of GaAs functionalisation by providing chemical information of the outmost surface layer at each functionalisation step. To differentiate between the two biomolecules -neutravidin and ENSA protein -we promoted the binding of nickel ions 13,14 to the hexahistidine (His 6 )-tagged ENSA protein. In this way, nickel acted as a XPS marker for the ENSA protein, while being absent for neutravidin.…”

Predicted structure and selectivity of 3d transition metal complexes with glutamicN,N-bis(carboxymethyl) acid

“…Finally, the corrections of the free energy change of 1 mol of gas from 1 atm to its concentration in one liter liquid state and the hydration energy of water are rather smaller than the errors with respect to the experimental values. Looking at results from refs 25 and 45 , the better results are obtained by ref. 25 , who did not take into account the correction.…”

“…Because the complexation of the cation is obtained in solution, it is necessary to consider the hydrated cation as the reactant, and to calculate in a first step the energy of the solvation. The hydration of metal ions has been extensively studied experimentally and theoretically, as for instance in references 25,45 . The nature of the coordinating sphere is usually determined by the chemical and physical properties of the central metal ion (e.g.…”

“…This evident condition is required to have a complexation by the ligand onto a hydrated cation. Overall, the trend observed in all the energy values gathered in Table 4 follows the Irving-Williams series: To determine the free energy for the reaction, the methodology suggested in similar studies by Chen et al 25 and Franklin et al 45 is followed. As already stated, we used six times the energy of one water molecule instead of the energy of a cluster of six water molecules.…”

Transition metals enhance prebiotic depsipeptide oligomerization reactions involving histidine

“…The observed increase in depsipeptide length upon addition of Zn 2+ might result from direct association between Zn 2+ and His monomers ( Fig. 1e ) 21 because the effect is Zn 2+ dose-dependent and is maximal at a 1 : 1 molar ratio of Zn 2+ to His (Fig. S2 † ).…”