Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach

Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach Publisher

Karrari SZ¹ ; Afarideh H¹ ; Kermanshah H² ; Olivi L³

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1. Department of Energy Engineering and Physics, AUT, Tehran, 15875-4413, Iran
2. Dental of Research Center, Dentistry Research Institute, Restorative Dentistry Department, TUMS, Tehran, 1416753955, Iran
3. Elettra sincrotroneTrieste, Trieste, 34149, Italy

Source: Bulletin of Materials Science Published:2024

Abstract

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. © 2024, Indian Academy of Sciences.

Style	Citing Format
MLA	Karrari SZ, et al.. "Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach." Bulletin of Materials Science, vol. 47, no. 1, 2024, pp. -.
APA	Karrari SZ, Afarideh H, Kermanshah H, Olivi L (2024). Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach. Bulletin of Materials Science, 47(1), -.
Chicago	Karrari SZ, Afarideh H, Kermanshah H, Olivi L. "Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach." Bulletin of Materials Science 47, no. 1 (2024): -.
Harvard	Karrari SZ et al. (2024) 'Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach', Bulletin of Materials Science, 47(1), pp. -.
Vancouver	Karrari SZ, Afarideh H, Kermanshah H, Olivi L. Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach. Bulletin of Materials Science. 2024;47(1):-.
BibTex	@article{ author = {Karrari SZ and Afarideh H and Kermanshah H and Olivi L}, title = {Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach}, journal = {Bulletin of Materials Science}, volume = {47}, number = {1}, pages = {-}, year = {2024} }
RIS	TY - JOUR AU - Karrari SZ AU - Afarideh H AU - Kermanshah H AU - Olivi L TI - Evaluation and Comparison of the Mechanism of Two Bioactive Materials in Vital Pulp Therapy: A Molecular Dynamics Simulation Approach JO - Bulletin of Materials Science VL - 47 IS - 1 SP - EP - PY - 2024 ER -

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