Work

Molecular docking's pioneering role in materials science. Metal ion site-preference in fluorapatite

Year: 2025

Type: article

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+ 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.

Source: Journal of the Serbian Chemical Society

DOI: 10.2298/jsc250202028b

Authors: Marija Petkovic-Benazzouz, Igor Radovic, Dusan Milojkov, Goran Janjic

Institutions: University of Belgrade, University of East Sarajevo, Institute for Technology of Nuclear and other Mineral Raw Materials, Institute of Chemistry, Technology and Metallurgy

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

OpenAlex ID: W4409515241

FWCI:

Cites: 19

Cited by:

Related to: 10