Molecular Dynamics Simulations of BMP-2 Adsorption on a Hydrophobic Surface

In the present work, the adsorption of BMP-2 on a hydrophobic surface model is investigated by means of molecular-dynamics simulations within the NVT ensemble. The adsorption paths of the single monomer and the homodimer of BMP-2 have been compared. The nature of the residues interacting directly with the hydrophobic monolayer at different adsorption stages is shown. Conformational changes driven by the adsorption process, as well as the influence of aqueous environment on the stabilization of the BMP-2 secondary structure are also discussed.