Molecular modeling the adsorption behavior of bone morphogenetic protein-2 on hydrophobic and hydrophilic substrates

Adsorption of BMP-2 on hydrophobic gold and hydrophilic silicon nitride is studied using molecular dynamics simulations. The wetting behavior of the dissolution media directly guided the protein-substrate interaction, impacting the protein adsorption. The saline solution restricted the movement of the protein on gold, limiting adsorption to hydrophobic and charged residues while preserving the secondary structure. Stronger adsorption occurred on silicon nitride where the protein had more flexibility to interact with the surface leading to the disruption of beta-sheet structures in two orientations. This research contributes to the understanding of BMP-2 adsorption behavior in four orthogonal orientations with medically relevant materials. (C) 2018 Elsevier B.V. All rights reserved.