Accelerated Molecular Dynamics Study of the Effects of Surface Hydrophilicity on Protein Adsorption

Mücksch, Christian; Urbassek, Herbert M.

doi:10.1021/acs.langmuir.6b02229

Cited by 34 publications

(27 citation statements)

References 62 publications

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“…Normally, proteins tend to adsorb on the hydrophobic or rough surface . While, our results and the earlier work from our lab showed that surface morphology played more important role in the rhBMP‐2 adsorption .…”

Section: Discussionsupporting

confidence: 57%

Synergistic effects of fibronectin and bone morphogenetic protein on the bioactivity of titanium metal

Biao

Chen

Xiong

et al. 2017

J Biomedical Materials Res

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To improve the biological properties of bioactive titanium metal, recombinant human bone morphogenetic protein 2(rhBMP-2) and fibronectin (Fn) were adsorbed on its surface solely or contiguously to modify the anodic oxidized titanium (AO-Ti), acid-alkali-treated titanium (AA-Ti), and polished titanium (P-Ti). It is found that the different bioactive titanium surface structures had great influence on protein adsorption. The adsorption amounts of BMP adsorbed solely and Fn/BMP adsorbed contiguously were AA-Ti > P-Ti > AO-Ti, and that for Fn adsorbed solely was AA-Ti ≈ P-Ti > AO-Ti. The conformation of proteins was changed remarkably after the adsorption. For BMP, the α-helix decreased on AA-Ti and stabilized on P-Ti and AO-Ti. For Fn, the β-sheet on PT-Ti and AA-Ti increased significantly. For Fn/BMP, the percentage of β-sheet on AA-Ti increased, and that of α-helix on all samples was stable. MSCs showed greater adhesion and spreading on Fn/BMP groups. MTT and Elisa tests showed that the synergistic effects of proteins made the cells proliferate and differentiate faster. It indicated both the surface structure and the synergistic effects of proteins could influence the biological properties of titanium metals. It provides research foundation for improving the biological properties of bioactive titanium metals by simultaneous application of several proteins. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 2485-2498, 2017.

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Section: Discussionsupporting

confidence: 57%

Synergistic effects of fibronectin and bone morphogenetic protein on the bioactivity of titanium metal

Biao

Chen

Xiong

et al. 2017

J Biomedical Materials Res

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“…The lysozyme molecule was placed ~10 Å above the PVDF membrane. Considering the large size and structural heterogeneity of lysozyme, different initial orientations of the lysozyme were considered, since it is well‐acknowledged that initial orientation affects adsorption behavior 55,56 . Regarding capturing representative orientations, an earlier study suggested 90° orientations 57 .…”

Section: Methodsmentioning

confidence: 99%

Membrane fouling by lysozyme: Effect of local interaction

Zydney

Chew

2021

AIChE Journal

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Molecular dynamics simulations were performed to understand the adsorption of positive‐charged lysozyme onto negative‐charged polyvinylidene fluoride membrane at three pH and two ionic strengths. The lysozyme was initialized at six orientations at 10 Å from the membrane and adsorption was deemed to occur when the lysozyme is less than 4 Å from the membrane. Local interactions are clearly important: (i) despite opposite net charges, no adsorption occurs in some cases throughout; (ii) lysozyme‐membrane separation distances differ among the initial orientations of lysozyme; and (iii) the correlation between lysozyme‐membrane interaction energy and adsorption probability is poor. Correspondingly, seven key local adsorption sites on lysozyme were identified. Of the two most common sites, one anchors due to electrostatics, while the other is not electrostatics‐based. Also, different sites are dominant in different feed conditions and have different interaction energies. These results reveal the importance of local interactions in membrane fouling by proteins in different feed conditions.

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“…. The emission quenched ratio ( I 0 / I ) vs the concentration of Lys gave a Langmuir type curve (Figure B) . It was a good verification of adsorption of proteins onto the nanoparticles, resulting in the modulation of assembly of AIE state and the “switch‐off” of red emission.…”

Section: Resultsmentioning

confidence: 76%

A dual-modal red-emitting fluorescence probe for proteins based on modulation of AIE or TICT state

Yang

Shen

et al. 2017

Heteroatom Chem

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A cyanine fluorophore 2‐[4‐N,N‐diphenylaminostyryl]‐β‐naphthothiazolium propylsulfonate, N3, was synthesized. The asymmetric probe N3 displayed aggregation‐induced emission (AIE) characteristic in DMSO/H2O mixtures, whereas it presented twisted intra‐molecular charge transfer (TICT) non‐emissive state in Dioxane/H2O (Diox/H2O) mixtures. Both the AIE and TICT state could be modulated by proteins, exhibiting switch effect. In DMSO/H2O mixtures with 90% water fractions (fw), protein molecules adsorbed upon the aggregated crystalline nanoparticles of N3 and spread over the surface, thus the strong fluorescence emission of N3 was quenched. The different degree of quenching among proteins revealed that the adsorption of proteins on N3 aggregate particles arose from both hydrophobic and electrostatic interactions. The quenched ratio (I0/I) vs the concentration of positively protein lysozyme (Lys) gave a Langmuir type curve. In Diox/H2O mixtures with 90% fw, the addition of bovine serum albumin (BSA) led to the reduction of non‐emissive TICT state and made the fluorescence emission of N3 switch on. The large difference of N3 fluorescence emission toward BSA over other proteins including human serum albumin allowed us to establish a sensitive probe for BSA. An ON‐OFF and OFF‐ON dual‐modal red‐emitting fluorescence probe for proteins was established.

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Accelerated Molecular Dynamics Study of the Effects of Surface Hydrophilicity on Protein Adsorption

Cited by 34 publications

References 62 publications

Synergistic effects of fibronectin and bone morphogenetic protein on the bioactivity of titanium metal

Synergistic effects of fibronectin and bone morphogenetic protein on the bioactivity of titanium metal

Membrane fouling by lysozyme: Effect of local interaction

A dual-modal red-emitting fluorescence probe for proteins based on modulation of AIE or TICT state

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