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• Computational models simulate the occlusal imbalance with relative errors below 6%. • Centric occlusion simulations shows the functional imbalance of crossbite patients. • Crossbite patients present asymmetrical strains and shifts in jaw and maxilla. • Facial asymmetry and the unilateral crossbite relationship is proved. • Computational analyses demonstrate functional matrix hypothesis principles. The occlusion effect on the craniofacial development is a controversial topic that has attracted the interest of many researchers but that remains unclear, mainly due to the difficulties on measure its mechanical response experimentally. This mechano-morphological relationship of the craniofacial growth is often explained by the periosteal and capsular matrices of the functional matrix hypothesis (FMH); however, its outcomes have not been analytically demonstrated yet. This computational study aims, therefore, to analytically demonstrate the mechano-morphological relationship in the craniofacial development of children with unilateral crossbite (UXB) using the finite element (FE) method. The craniofacial complex asymmetry of ten children, five of whom exhibit UXB, was 3D-analysed and compared with the biomechanical response computed from a FE analysis of each patient's occlusion. Due to the complexity of the geometry and the multitude of contacts involved, the inherent limitations of the model were evaluated by comparing computed occlusal patterns with those recorded by an occlusal analysis on 3D printed copies. Comparison's outcomes proved the reliability of our models with just a deviation error below 6% between both approaches. Out of validation process, computational results showed that the significant elongation of mandibular branch in the contralateral side could be related to the mandibular shift and increase of thickness on the crossed side, and particularly of the posterior region. These morphological changes could be associated with periodontal overpressure (>4.7 kPa) and mandibular over deformation (0.002 ε) in that side, in agreement with the periosteal matrix's principles. Furthermore, the maxilla's transversal narrowing and the elevation of the maxillary and zygomatic regions on the crossed side were statistically demonstrated and seem to be related with their respective micro displacements at occlusion, as accounted by their specific capsule matrices. Our results were consistent with those reported clinically and demonstrated analytically the mechano-morphological relationship of children's craniofacial development based on the FMH's functional matrices. This study is a first step in the understanding of the occlusion's effect on the craniofacial development by computational methods. Our approach could help future engineers, researchers and clinicians to understand better the aetiology of some dental malocclusions and functional disorders improve the diagnosis or even predict the craniofacial development. [Display omitted] [ABSTRACT FROM AUTHOR]

• PCA-based method identified the midplane compensating the asymmetry of children's skull. • 3D workflow proposed improves the analytical study of craniofacial development. • Morphological 3D analysis displayed malformations in the cranial base and soft tissues. • Unilateral chewing could lead to the abnormal growth of both the maxilla and jaw. • Maxilla and jaw malformations seem to be correlated in patients with unilateral crossbite. Craniofacial asymmetry is a common growth disorder often caused by unilateral chewing. Although an early orthodontic treatment would avoid surgical procedures later in life, the uncertainty of defining the accurate sagittal midplane potentially leads to misdiagnosis and therefore inaccurate orthodontic treatment plans. This novel study aims to 3D-diagnose craniofacial complex malformations in children with unilateral crossbite (UXB) considering a midplane which compensates the asymmetric morphology. The sagittal midplane of 20 children, fifteen of whom exhibited UXB, was computed by a PCA-based method which compensates the asymmetry mirroring the 3D models obtained from cone-beam computed tomography data. Once determined, one side of the data was mirrored using the computed midplane to visualize the malformations on the hard and soft tissues by 3D-computing the distances between both halves. Additionally, 31 skull's landmarks were manually placed in each model to study the principal variation modes and the significant differences in the group of subjects with and without UXB through PCA and Mann-Whitney U test analyses respectively. Morphological 3D-analysis showed pronounced deformities and aesthetic implications for patients with severe asymmetry (jaw deviation > 0.8 mm) in whole craniofacial system, while initial signs of asymmetry were found indistinctly in the mandible or maxilla. We detected significant (p < 0.05) malformations for example in mandibular ramus length (0.0086), maxillary palate width (0.0481) and condylar head width (0.0408). Craniofacial malformations increased the landmarks' variability in the group of patients with UXB over the control group requiring 8 variation modes more to define 99% of the sample' variability. Our findings demonstrated the viability of early diagnosis of craniofacial asymmetry through computing the accurate sagittal midplane which compensates the individual's asymmetrical morphology. Furthermore, this study provides important computational insights into the determination of craniofacial deformities which are caused by UXB, following some empirical findings of previous clinical studies. Hence, this computational approach can be useful for the development of new software in craniofacial surgery or for its use in biomedical research and clinical practice. Image, graphical abstract [ABSTRACT FROM AUTHOR]