1 research outputs found
In Silico Investigations of Calcium Phosphate Mineralization in Extracellular Vesicles
Calcification
in bone, cartilage, and cardiovascular tissues involves
the release of specialized extracellular vesicles (EVs) that promote
mineral nucleation. The small size of the EVs, however, makes molecular
level studies difficult, and consequently uncertainty exists on the
role and function of these structures in directing mineralization.
The lack of mechanistic understanding associated with the initiators
of ectopic mineral deposition has severely hindered the development
of potential therapeutic options. Here, we used multiscale molecular
dynamics simulations to investigate the calcification within the EVs.
Results show that Ca<sup>2+</sup>–HPO<sub>4</sub><sup>2–</sup> and phosphatidylserine complexes facilitate the early nucleation.
Use of coarse-grained simulations allows investigations of Ca<sup>2+</sup>–PO<sub>4</sub><sup>3–</sup> nucleation and
crystallization in the EVs. Systematic variation in the ion-to-water
ratio shows that the crystallization and growth strongly depend on
the enrichment of the ions and dehydration inside the EVs. Our investigations
provide insights into the role of EVs on calcium phosphate mineral
nucleation and growth in both physiological and pathological mineralization