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ABSTRACT
Annulus Fibrosus’s (AF) multi-directional load-bearing ability manifests from Nature’s design wherein type I collagen (COL-I) dominates outer AF and type II collagen (COL-II) dominates inner AF with increase in proteoglycan and water concentration. This indicates a synergistic chemo-mechanical interplay among constituents, contributing towards AF’s load-bearing nature. Present work investigates the interplay among COL-I, COL-II and water, and their role in AF collagen fibril nanomechanics using molecular dynamics simulations. Consequently, atomistic models of collagen microfibrils are constructed for four lamellar regions from outer to inner AF, by increasing COL-II and water concentration from 0% to 75%, and 65% to 75%. Results show an increase in local hydration around COL-II component and increase in intermolecular separation (21 Å to 23 Å), with increase in COL-II and water concentration towards inner AF. A combined increase in local hydration and intermolecular separation enhances intermolecular sliding – contributing to a reduction in tensile modulus from 2.1 to 1.6 GPa. Reduction in microfibril tensile modulus towards inner AF contributes to reduction in tensile modulus of AF lamellae towards inner AF, as reported in literature. Furthermore, increase in COL-II and water concentration shifts compressive behaviour from buckling to non-buckling dominant – enhancing collagen fibrils’ mechanical stability towards inner AF.
Acknowledgements
The authors thank the High Performance Computing (HPC) facility (PADUM) at IIT Delhi for computational resources.
Disclosure statement
No potential conflict of interest was reported by the author(s).
Data and code availability
The data supporting the findings of this work are available from the corresponding author upon reasonable request.