Molecular dynamics simulations of adsorption and desorption of bone morphogenetic protein-2 on textured hydroxyapatite surfaces.

摘要: Interactions between bone morphogenetic protein-2 (BMP-2) and biomaterial surfaces are of great significance in the fields regenerative medicine tissue engineering. In this work, adsorption desorption behaviors BMP-2 on a series nano-textured hydroxyapatite (HAP) were systematically investigated by combined molecular dynamic (MD) simulations steered (SMD) simulations. The textured HAP exhibited nanostructured topographies played critical role mediation BMP-2. Compared to HAP-flat model, HAP-1:1 group (means ridge vs groove = 1:1) showed excellent ability capture BMP-2, less conformation change molecule, high cysteine-knot stability during processes. These findings suggest that more capable loading molecules, most importantly, they can help maintain higher biological activity cargos. present study, for first time, we have deeply clarified dynamics various at atomic level, which provide significant guidelines future design BMP-2-based engineering implants/scaffolds. Statement Significance By using simulations, dimer level presented details time. We proved model possessed change, stability. As result, topography could relatively This work theoretical implants/scaffolds