Impact of Variations in Water Concentration on the Nanomechanical Behavior of Type I Collagen Microfibrils in Annulus Fibrosus

Radial variation in water concentration from outer to inner lamellae is one of the characteristic features of annulus fibrosus (AF). In addition, water concentration changes are also associated with intervertebral disc (IVD) degeneration. Such changes alter the chemo-mechanical interactions among the biomolecular constituents at molecular level, affecting the load-bearing nature of IVD. This study investigates mechanistic impacts of water concentration on the collagen type I microfibrils in AF using molecular dynamics simulations. Results show, in axial tension, that increase in water concentration (WC) from 0% to 50% increases the elastic modulus from 2.7 GPa to 3.9 GPa. This is attributed to combination of shift in deformation from backbone straightening to combined backbone stretching- intermolecular sliding and subsequent strengthening of tropocollagen-water (TC-water-TC) interfaces through water bridges and intermolecular electrostatic attractions. Further increase in WC to 75% reduces the modulus to 1.8 GPa due to shift in deformation to polypeptide straightening and weakening of TC-water-TC interface due to reduced electrostatic attraction and increase in the number of water molecules in a water bridge. During axial compression, increase in WC to 50% results in increase in modulus from 0.8 GPa to 4.5 GPa. This is attributed to the combination of the development of hydrostatic pressure and strengthening of the TC-water-TC interface. Further increase in WC to 75% shifts load-bearing characteristic from collagen to water, resulting in a decrease in elastic modulus to 2.8 GPa. Such water-mediated alteration in load-bearing properties acts as foundations toward AF mechanics and provides insights toward understanding degeneration-mediated altered spinal stiffness.