Using computational tools to analyze and collect information associated with biological molecules, is very significant in current times. The structural, and functional aspects of bio-molecules based on the comparison of molecular sequences, modeling, and simulation will enhance the quality of bone grafting, bone tissue engineering, and bone scaffolds and is going to be a major lead in medical application in the future . The chemical and structural aspects of bioactive glasses (45S5 Bioglass®) and hydroxyapatite have been studied . Simulations on the structure and HRTEM images of HA nanocrystals were interpreted using MEGACELL software [33, 34].