Density Functional Theory-Based Treatments of Metal-Binding Sites in Metalloenzymes: Challenges and Opportunities

2015 ◽  
pp. 95-116
Author(s):  
Mercedes Alfonso-Prieto ◽  
Michael Klein
Keyword(s):  
Density Functional Theory ◽  
Metal Binding ◽  
Binding Sites ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Binding Sites ◽  
Challenges And Opportunities

scholarly journals Density Functional Theory Study on Metal-Binding Energies for Human Serum Transferrin-Metal Complexes

2012 ◽  
Vol 2012 ◽  
pp. 1-5 ◽  
Author(s):  
Tetsuya Sakajiri ◽  
Hirofumi Yajima ◽  
Takaki Yamamura
Keyword(s):  
Density Functional Theory ◽  
Human Serum ◽  
Metal Binding ◽  
Density Functional ◽  
Conformational Transition ◽  
Binding Energies ◽  
Serum Transferrin ◽  
Functional Theory ◽  
Human Serum Transferrin ◽  
Solvation Energies

The absolute values of the metal-binding energies of human serum transferrin (Tf) N-lobe, |ΔE|, were calculated using the density functional theory and were found to increase in magnitude in the following order: Fe(III)>Ga(III)>Al(III)>Cu(II)>Zn(II)>Ni(II). The calculated energies were well correlated with the logarithmic values of the reported metal-binding constants of Tf, which had been experimentally determined, with a correlation coefficient of 0.96. In the estimation of the binding energies, the solvation energies (solvent effect) of free metal ions were a very important factor. The results provide a theoretical explanation for the binding of Fe(III) to Tf, which produces sufficient energy to induce a conformational transition of the Tf molecule, making it possible to interact with Tf receptor 1.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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