Evaluation and comparison of the mechanism of two bioactive materials in vital pulp therapy: a molecular dynamics simulation approach.

Dental biomaterials are commonly used in vital pulp therapy to protect dentin against degradation. However, the protection role of the ions diffusing in affected dentin in indirect pulp capping remains not fully understood due to the limitations of experimental techniques to validate it at the atomic scale. In this study, molecular dynamics (MD) is used for studying two bioactive materials, during mineral apatite formation and remineralization. LAMMPS code with DREIDING Force Field and Universal Force-Fields (UFF) simulated the behaviour of calcium hydroxide and mineral trioxide aggregate in the tooth structure in the oral environment. The comparison of the physical parameters provided by the simulation is discussed in detail to explore the possibilities of crystallization depending on potential energy, lattice constant, XRD pattern, atomic volume and radius of gyration. MD results show that the crystallization process occurs in both materials after about 10 ns, at 310 K and 1 bar. [ABSTRACT FROM AUTHOR]