Conformational Analysis of Aqueous BMP-2 Using Atomistic Molecular-Dynamics Simulations
Conformational Analysis of Aqueous BMP-2 Using Atomistic Molecular-Dynamics Simulations
Oliveira, A. F.; Gemming, S.; Seifert, G.
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.
Keywords: bone replacement; bone remodeling; molecular dynamics; force field; biomineralization
-
Journal of Physical Chemistry B 115(2011)5, 1122-1130
DOI: 10.1021/jp106092d
Cited 22 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-15000