화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.115, No.5, 1122-1130, 2011
Conformational Analysis of Aqueous BMP-2 Using Atomistic Molecular Dynamics Simulations
BMP-2 is an osteoinductive protein, involved in the differentiation and proliferation of osteoblasts, with potential application as bioactive agent in bone implants and scaffolds. Since the three-dimensional structure of a protein usually, determines its bioactivity, in order to efficiently design bone implants activated with BMP-2 it is essential to identify the factors influencing the protein conformation. In the present work, atomistic molecular dynamics simulations are employed to investigate the BMP-2 monomer and homodimer in vacuum and water. The influence of each environment on the BMP-2 structure is analyzed regarding protein structural changes and energy contributions driving the BMP-2 conformation.