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Conformational Analysis of Aqueous BMP-2 Using Atomistic Molecular Dynamics Simulations

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Physikalische Chemie, Technische Universität Dresden, Bergstr. 66b, 01062 Dresden, Germany
Helmholtz-Center Dresden-Rossendorf, P.O. Box 51 01 19, 01314 Dresden, Germany
*E-mail: [email protected] (A.F.O.); [email protected] (S.G.); [email protected] (G.S.)
Cite this: J. Phys. Chem. B 2011, 115, 5, 1122–1130
Publication Date (Web):December 31, 2010
https://doi.org/10.1021/jp106092d
Copyright © 2010 American Chemical Society

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    Abstract

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    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.

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