Identification of the precursor cluster in thermolysin crystallization solution by molecular dynamics methods

An analysis of the crystal structure of thermolysin revealed four possible precursor clusters (hexamers) of its crystal. Using the method of molecular dynamics and plots of root mean square fluctuation, root mean square deviation and radius of gyration, the most stable hexamer, which is a precursor cluster, was determined. The importance of the established structure of the thermolysin precursor cluster for determining the mechanism of crystal formation is shown.

Automated summary

An analysis of thermolysin's crystal structure identified four potential precursor clusters. By using molecular dynamics and analyzing root mean square fluctuation, root mean square deviation, and radius of gyration, the most stable hexamer, which serves as a precursor cluster, was determined. The significance of establishing the structure of the thermolysin precursor cluster in understanding the crystal formation mechanism is emphasized.