Event Tracking: A systematic method for analyzing nucleation and growth in hierarchical self-assembly

Molecular self-assembly has garnered significant attention in the field of biomaterials and nanotechnology due its potential for creating novel materials with diverse applications. The entire process is guided by either classical nucleation and growth or formation of multiple nucleus and their growth and finally the fusion of the self- assembled states. Systematic way to track this nucleation, growth and fusion process is still unknown. We have developed an algorithm to systematically identify all the possible molecular events. The events provide immediate information when a cluster or individual molecule combines with another cluster or molecule, or when a cluster or molecule detaches from another, during each stage of the mechanism. By comprehensively examining the entire process, we can gain a clearer understanding of the molecular mechanisms involved in the assembly process. We applied this algorithm to self-assembly of some ultrashort peptides. Through a systematic analysis, we identify commonalities and differences in the self-assembly mechanism of various ultrashort peptides. This comparative analysis contributes to a deeper understanding of the mechanisms governing ultrashort peptide self-assembly, offering valuable guidance for the rational design of biomaterials which can serve various technological and biomedical purposes.