Molecular docking's pioneering role in materials science. Metal ion site-preference in fluorapatite Scientific paper
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Abstract
Originally created for biological systems, molecular docking has proven to be useful to predict metal ion binding locations and affinities in materials. By using this novel approach, it was possible to estimate the binding energies of Ca2+, Sr2+, Mn2+, Cu2+, and Pr3+ ions for two different calcium sites in fluorapatite. The data obtained from the crystal structures of doped fluorapatites showed a good agreement with the docking research. The interpretation of docking results was made easier by combining results from DFT calculations with geometrical analysis of crystal structures of small molecules. Notably, this strategy is more favourable than previously used theoretical approaches due to the computational efficiency and the demonstrated reliability.
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This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
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Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja
Grant numbers 451-03-66/2024-03/ 200162;451-03-66/2024-03/200023;451-03-66/2024-03/200026
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