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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1021/la202489w
|2 doi
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|a eng
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|a Utesch, Tillmann
|e verfasserin
|4 aut
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|a Molecular dynamics simulations of the adsorption of bone morphogenetic protein-2 on surfaces with medical relevance
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 16.02.2012
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|a Date Revised 21.11.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Bone morphogenetic protein-2 (BMP-2) plays a crucial role in osteoblast differentiation and proliferation. Its effective therapeutic use for ectopic bone and cartilage regeneration depends, among other factors, on the interaction with the carrier at the implant site. In this study, we used classical molecular dynamics (MD) and a hybrid approach of steered molecular dynamics (SMD) combined with MD simulations to investigate the initial stages of the adsorption of BMP-2 when approaching two implant surfaces, hydrophobic graphite and hydrophilic titanium dioxide rutile. Surface adsorption was evaluated for six different orientations of the protein, two end-on and four side-on, in explicit water environment. On graphite, we observed a weak but stable adsorption. Depending on the initial orientation, hydrophobic patches as well as flexible loops of the protein were involved in the interaction with graphite. On the contrary, BMP-2 adsorbed only loosely to hydrophilic titanium dioxide. Despite a favorable interaction energy between protein and the TiO(2) surface, the rapid formation of a two-layer water structure prevented the direct interaction between protein and titanium dioxide. The first water adlayer had a strong repulsive effect on the protein, while the second attracted the protein toward the surface. For both surfaces, hydrophobic graphite and hydrophilic titanium dioxide, denaturation of BMP-2 induced by adsorption was not observed on the nanosecond time scale
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Bone Morphogenetic Protein 2
|2 NLM
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|a titanium dioxide
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|a 15FIX9V2JP
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|a Graphite
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|a 7782-42-5
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|a Titanium
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|a D1JT611TNE
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|a Daminelli, Grazia
|e verfasserin
|4 aut
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|a Mroginski, Maria Andrea
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 27(2011), 21 vom: 01. Nov., Seite 13144-53
|w (DE-627)NLM098181009
|x 1520-5827
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| 773 |
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|g volume:27
|g year:2011
|g number:21
|g day:01
|g month:11
|g pages:13144-53
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|u http://dx.doi.org/10.1021/la202489w
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