2007
DOI: 10.1529/biophysj.106.103168
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Understanding Adsorption-Desorption Dynamics of BMP-2 on Hydroxyapatite (001) Surface

Abstract: The interaction between protein molecules and the hydroxyapatite (HAP) crystal is an important research topic in many fields. However, the nature of their noncovalent bonding is still not clear at the atomic level. In this work, molecular dynamics simulation, steered molecular dynamics simulation, and quantum chemistry calculations were used to study the adsorption-desorption dynamics of BMP-2 on HAP (001) surface. The results suggest that there are three types of functional groups through which BMP-2 can inte… Show more

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Cited by 176 publications
(154 citation statements)
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“…[32][33][34] The incorporation of bioactive components into other selfassembling biomaterials has been shown to cause structural disruption, which can be directly reflected in the material mechanical properties. 35 Since electrostatic interactions are a key component to collagen-HyA membrane self-assembly, the incorporation of BMP-2, which contains several positively and negatively charged amino acids, 31,36 has the potential to disrupt membrane formation and the structural integrity of the membrane. 35,37 However, SEM images of collagen-HyA membranes with or without BMP-2 incorporation demonstrated no change in the membrane microstructure upon BMP-2 incorporation (Fig.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…[32][33][34] The incorporation of bioactive components into other selfassembling biomaterials has been shown to cause structural disruption, which can be directly reflected in the material mechanical properties. 35 Since electrostatic interactions are a key component to collagen-HyA membrane self-assembly, the incorporation of BMP-2, which contains several positively and negatively charged amino acids, 31,36 has the potential to disrupt membrane formation and the structural integrity of the membrane. 35,37 However, SEM images of collagen-HyA membranes with or without BMP-2 incorporation demonstrated no change in the membrane microstructure upon BMP-2 incorporation (Fig.…”
Section: Resultsmentioning
confidence: 99%
“…29,30 In this study, we assess the mechanical properties and degradation rate of collagen-HyA membranes, as well as the kinetics of BMP-2 release from these novel materials. Since BMP-2 carries two negative charges, 31 BMP-2 was added to the positively charged collagen molecules before combining with the HyA for membrane formation. The design of the bioactivity is based on the potential ability to bind and slowly release the electrostatically bound and physically entrapped BMP-2 from the membrane.…”
Section: Introductionmentioning
confidence: 99%
“…[32][33][34] Other studies indicated that release of adsorbed molecules can be affected by the chemical and structural characteristics (e.g., Ca/P ratio, crystallinity, surface texture) of the calcium phosphate substrates. [35][36][37] We further investigated the ability of phenamil to induce bone regeneration in calvarial defect model well established in our previous studies. The microCT and histological analysis demonstrated phenamil induced significant bone formation with maximal calvarial healing at around 300 mM.…”
Section: Discussionmentioning
confidence: 99%
“…Particularly, SMD simulations conducted to investigate the effect of the tip of an AFM showed that pushing a molecule towards a surface with an AFM tip will bias the results by increasing adhesion, as the force exerted on the molecule leads it to spread more on the surface (Horinek et al 2008;Mücksch & Urbassek, 2011). With SMD simulations, the adsorption mechanisms of peptides and proteins on different types of surfaces have been investigated (Alvarez-Paggi et al 2010;Dong et al 2007;Emami et al 2014b;Friedrichs et al 2013;Hamdi et al 2008;Shen et al 2008;Utesch et al 2011;Yang & Zhao, 2007) and compared with experimental measurements (Schneider & Colombi Ciacchi, 2010. In addition to accelerating the sampling of certain events, the SMD method is used to calculate free energy differences.…”
Section: Non-equilibrium Methodsmentioning
confidence: 99%
“…This FF was subsequently re-parameterized for monoclinic hydroxyapatite using an energy function consistent with common biomolecular FFs (Bhowmik et al 2007). Dong et al (2007) adapted these HAP parameters for the standard biomolecule FF for modeling the adsorption dynamics of the BMP-2 protein on a HAP (001) surface. In other studies, the Lennard-Jones and Coulomb parameters proposed by Hauptmann et al (2003) were combined with CHARMM parameters for the protein using the standard mixing rule in order to study the adsorption of fibronectin on HAP (001) (Shen et al 2008) and with OPLS-AA parameters for simulating the HAP-water interface (Zahn & Hochrein, 2003).…”
Section: Mineral Surfacesmentioning
confidence: 99%