Mr. Alexander Zakharov Profile

Alexander Zakharov

at Yuri Gagarin State Technical Univ of Saratov

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Proceedings Article | 4 May 2021 Paper

Molecular mechanisms of metal nanoparticles formation by bacterial synthesis

Inna Plastun, Alexandr Zakharov, Anatoly Naumov

Proceedings Volume 11846, 1184617 (2021) https://doi.org/10.1117/12.2590081

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Silver sulfide nanoparticles is a promising material for biophysics, medicine and nanoelectronics. In present work molecular mechanisms of these nanoparticles bacterial synthesis are studied using quantum chemical modeling methods. The peculiarity of obtaining silver sulfide nanoparticles by biosynthesis using bacteria Bacillus subtilis 168 is that the only flagellin protein involved in the synthesis process and adsorbed on the surface of the particles. Investigated objects are salts-silver nitrate AgNO₃ and sodium thiosulfate Na₂S₂O₃, which are involved in the synthesis process, and nonstandard amino acid methyllysine as a part of flagellin. The study was based on of molecular structures and IR spectra calculation using Density Functional Theory (DFT) methods with B3LYP functional by the Gaussian 09 software package and on analysis of formed hydrogen bonds parameters. It was discovered that methyllysine forms a sufficiently stable molecular complexes with silver nitrate and sodium thiosulfate. This makes it possible to talk about the significant role of methyllysine in the formation of silver sulfide nanoparticles and clarifies the mechanism of its functioning as a part of flagellin.

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