Background:Recent advancements in computer simulations present promising alternatives for investigating the
biomechanical performance, degradation, and biocompatibility of dental materials, especially polymethyl
methacrylate (PMMA), zirconia, and titanium-based structures. The aim of this review was to examine the
biomechanical behaviour, molecular interactions, degradation trends, and biocompatibility of different dental
biomaterials employed in oral rehabilitation utilising advanced computational techniques.
Materials and Methods:Finite Element Analysis (FEA) is used to simulate the distribution of stress inside the
prosthetic restoration, underlying implant and peri-implant tissues, utilising 3D models of the jawbone, abutments,
and restorations. Molecular dynamics simulations alongside in silico toxicity screening tools are valuable for
evaluating the degradation behaviour and possible biological interactions of PMMA and other dental polymers under
various simulated conditions. Models for protein-ligand docking can be employed to explore interactions between
biomaterial monomers and target receptors that are pertinent to biocompatibility and toxicity.
Results:Computational modelling can successfully pinpoint abnormal stress zones linked to implant failure and
anticipated stress-strain responses under functional loads. At the molecular level, simulations may demonstrate
structural changes in PMMA induced by environmental stress, including chain deterioration and loss of flexibility
under elevated humidity and thermal stress. In silico toxicity assessments highlight potential reactive sites within
polymer structures and provide predictive insights into their biocompatibility. Interaction modelling verified either
favourable or undesirable binding affinities with biological receptors, depending on the composition of the material.
Conclusion:Computational methodologies offer a cost-effective, scalable, and highly detailed strategy for both
biomechanical and biological evaluation of dental biomaterials. This multiscale modelling approach addresses the
limitations of conventional empirical techniques by allowing the prediction of clinical outcomes and biocompatibility
at both structural and molecular levels. The study lays the groundwork for a safer selection and design of materials in
prosthodontics and implantology, emphasizing the importance of incorporating computational methods in future
biomaterial research.
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