Computer simulation of macromolecular flagellin in solvent with metal sulfides

Abstract

Metal sulfide nanoparticles are most prospective materials in biophotonics and medicine diagnosis and targeted therapy of tumors. GROMACS software package was used to study the flagellin behavior in water solution with chlorine and zinc ions. Based on gyration average radius and charge distribution analysis, we study the flagellin molecule trajectory. It was observed that in presence of zinc ions, the flagellin gyration radius is decreased. This indicates that electrostatic interactions arise based on hydrogen bonds between zinc ions and flagellin amino acids, as a result of which the molecules decrease mobility, which helps the zinc sulfide nanoparticles formation

Speaker

Pavel Filin
Yuri Gagarin State Technical University of Saratov
Russia

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