Adsorption behavior of model proteins on surfaces

Patterson, Kristin D.; Lı́sal, Martin; Colina, Coray M.

doi:10.1016/j.fluid.2010.08.009

Cited by 25 publications

(18 citation statements)

References 53 publications

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“…To obtain a more complete picture of the protein activity mechanism and its adsorption, steered MD (SMD) can be used to investigate protein mobility on the surface and its desorption. [27][28][29][30] Dissipative particle dynamics, 31 Monte Carlo simulation 32 and coarse grain dynamics 12 provide alternatives, sacrificing atomistic accuracy to access longer time scales.…”

Section: Introductionmentioning

confidence: 99%

Fibronectin Module FN^III9 Adsorption at Contrasting Solid Model Surfaces Studied by Atomistic Molecular Dynamics

2014

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ABSTRACT:The mechanism of FN III 9 fibronectin domain adsorption at pH7 onto various and contrasting surface models has been studied using atomistic molecular dynamics (MD) simulations. We use an ionic model to mimic mica surface charge density, but without a long-range electric field above the surface; a silica model with a long-range electric field similar to that found experimentally; and an Au {111} model with no partial charges or electric field. A detailed description of the adsorption processes and the contrasts between the various model surfaces is provided. In the case of our silica surface with a long-range electrostatic field, the adsorption is rapid and primarily driven by electrostatics. Since it is negatively charged (-1e), FN III 9 readily adsorbs to a positively charged surface. However, due to its partial charge distribution, FN III 9 can also adsorb to the negatively charged mica model because of the absence of a long-range repulsive electric field. The protein dipole moment dictates its contrasting orientation at these surfaces, and the anchoring residues have opposite charges to the surface. Adsorption on the model Au {111} surface is possible, but less specific, and various protein regions might be involved in the interactions with the surface. Despite strongly influencing the protein mobility, adsorption at these surfaces does not require wholesale FN III 9 conformational changes, which suggests that the biological activity of the adsorbed protein might be preserved.3

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Section: Introductionmentioning

confidence: 99%

Fibronectin Module FN^III9 Adsorption at Contrasting Solid Model Surfaces Studied by Atomistic Molecular Dynamics

2014

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“…77,81–83 DPD has also been applied to explore the interactions between biopolymeric components and nanostructures. 84 One of the most appealing features of DPD is that it can predict experimental results at reasonable scales of size and time. Herein, the silica substrates were modeled as dense layers of DPD beads, and the ELP BC were coarse-grained into DPD polymer beads connected by spring forces (see details in Supplementary Information).…”

Section: Resultsmentioning

confidence: 99%

Functional Modification of Silica through Enhanced Adsorption of Elastin-Like Polypeptide Block Copolymers

et al. 2017

Biomacromolecules

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A powerful tool for controlling interfacial properties and molecular architecture relies on the tailored adsorption of stimuli-responsive block copolymers onto surfaces. Here, we use computational and experimental approaches to investigate the adsorption behavior of thermally responsive polypeptide block copolymers (elastin-like polypeptides, ELPs) onto silica surfaces, and to explore the effects of surface affinity and micellization on the adsorption kinetics and the resultant polypeptide layers. We demonstrate that genetic incorporation of a silica-binding peptide (silaffin R5) results in enhanced adsorption of these block copolymers onto silica surfaces as measured by quartz crystal microbalance and ellipsometry. We find that the silaffin peptide can also direct micelle adsorption, leading to close-packed micellar arrangements that are distinct from the sparse, patchy arrangements observed for ELP micelles lacking a silaffin tag, as evidenced by atomic force microscopy measurements. These experimental findings are consistent with results of dissipative particle dynamics simulations. Wettability measurements suggest that surface immobilization hampers the temperature-dependent conformational change of ELP micelles, while adsorbed ELP unimers (i.e., unmicellized block copolymers) retain their thermally responsive property at interfaces. These observations provide guidance on the use of ELP block copolymers as building blocks for fabricating smart surfaces and interfaces with programmable architecture and functionality.

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“…The spring constant for polymers typically ranges from 4 to 10 [25,26], and for protein bundles it can reach as high as 100 [27]. The equilibrium bond length ranging from 0 to 0.85r c has been adopted for a polymer molecule [20,23,28,29].…”

Section: Overviewmentioning

confidence: 99%

Responsive polymer conformation and resulting permeability of clay–polymer nanocomposites

Kim

Palomino

Colina

2012

Molecular Simulation

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Changes in conformation are inherently critical to the behaviour of tunable clay -polymer nanocomposites (CPNs), including swelling potential and permeability. We investigated the conformational behaviour of a pH-responsive polymer and an expandable clay through dissipative particle dynamics (DPD) and pressurised permeability tests. Three different conditions were studied by DPD: (1) polymer in an aqueous solution, (2) polymer adsorbed on a clay surface and (3) polymer sandwiched between two clay surfaces. Pressurised permeability tests were conducted to investigate the pH-dependency of the CPN material. DPD simulations showed extended conformation of the polymer at high pH resulting in large interlayer spacing. Contracted coil conformation of the polymer led to small interlayer spacing at low pH. Intermediate conformation (expanded coil) and interlayer spacing were observed at pH near the pK a value of the polymer. Swelling of the CPN increased with increasing pH resulting in permeability reduction. The combined results of the experimental permeability tests and DPD simulations indicate that as the interlayer spacing increased with increasing pH, the permeability of CPN decreased. Thus, conformational changes of polymer molecules can be related to swelling potential of CPN and its tunability predicted as a function of pH for a desirable minimal permeability.

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Adsorption behavior of model proteins on surfaces

Cited by 25 publications

References 53 publications

Fibronectin Module FN^III9 Adsorption at Contrasting Solid Model Surfaces Studied by Atomistic Molecular Dynamics

Fibronectin Module FN^III9 Adsorption at Contrasting Solid Model Surfaces Studied by Atomistic Molecular Dynamics

Functional Modification of Silica through Enhanced Adsorption of Elastin-Like Polypeptide Block Copolymers

Responsive polymer conformation and resulting permeability of clay–polymer nanocomposites

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Adsorption behavior of model proteins on surfaces

Cited by 25 publications

References 53 publications

Fibronectin Module FNIII9 Adsorption at Contrasting Solid Model Surfaces Studied by Atomistic Molecular Dynamics

Fibronectin Module FNIII9 Adsorption at Contrasting Solid Model Surfaces Studied by Atomistic Molecular Dynamics

Functional Modification of Silica through Enhanced Adsorption of Elastin-Like Polypeptide Block Copolymers

Responsive polymer conformation and resulting permeability of clay–polymer nanocomposites

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Fibronectin Module FN^III9 Adsorption at Contrasting Solid Model Surfaces Studied by Atomistic Molecular Dynamics

Fibronectin Module FN^III9 Adsorption at Contrasting Solid Model Surfaces Studied by Atomistic Molecular Dynamics