Impact of Variations in Water Concentration on the Nanomechanical Behaviour of Type I Collagen Microfibrils in Annulus Fibrosus
Abstract Changes in water concentration mediated by proteoglycan degradation are characteristic features of intervertebral disc (IVD) degeneration. Change in water concentration alters the chemo-mechanical interactions among the nanoscale biomolecular constituents, affecting the load-bearing property of IVD. Present study investigates the effect of water concentration on the nanomechanics of collagen type I microfibrils in the Annulus Fibrosus using molecular dynamics simulations. Results show, in axial tension, increase in water concentration (WC) from 0% to ~50% increases the elastic modulus from ~2.7 GPa to ~4 GPa. This is attributed to a combination of a shift in deformation from backbone straightening to combined stretching and intermolecular sliding and subsequent strengthening of tropocollagen-water-tropocollagen (TWT) interface by the formation of 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, weakening TWT interface due to reduced electrostatic attraction and increase in 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 combination of the development of hydrostatic pressure and strengthening of the TWT interface. Further increase in WC to ~75% shifts the 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 act as foundations to hypermobility or stiffening observed in degenerated spine segments.