Understanding and modulating the competitive surface-adsorption of proteins through coarse-grained molecular dynamics simulations

Vilaseca, Pol; Dawson, Kenneth A.; Franzese, Giancarlo

doi:10.1039/c3sm50220a

Cited by 81 publications

(102 citation statements)

References 50 publications

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“…The CSW is an isotropic pairwise core-softened potential with a repulsive shoulder and an attractive well [28][29][30], similar to other used for colloids [32,33] and water-like liquids [21,[34][35][36]. It is suitable for describing globular proteins in solution [37], methanol hydroxyl groups [38,39], liquid metals [40], water-like liquids [29] and can properly describe the hydrophobic effect of water as a solvent [41]. In particular, the CSW model reproduces density, diffusion, and structure anomalies following the water hierarchy and displays a gas-liquid and a liquid-liquid phase transition (LLPT), both ending in critical points [29,30].…”

Section: Introductionmentioning

confidence: 99%

Effects of confinement between attractive and repulsive walls on the thermodynamics of an anomalous fluid

Leoni

Franzese

2016

Phys. Rev. E

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We study by molecular dynamics simulations the thermodynamics of an anomalous fluid confined in a slit pore with one wall structured and attractive and another unstructured and repulsive. We find that the phase diagram of the homogeneous part of the confined fluid is shifted to higher temperatures, densities and pressures with respect to the bulk, but it can be rescaled on the bulk case. We calculate a moderate increase of mobility of the homogeneous confined fluid that we interpret as a consequence of the layering due to confinement and the collective modes due to long-range correlations. We show that, as in bulk, the confined fluid has structural, diffusion and density anomalies, that order in the water-like hierarchy, and a liquid-liquid critical point (LLCP).The overall anomalous region moves to higher temperatures, densities and pressure and the LLCP displaces to higher temperature compared to bulk. Motivated by experiments, we calculate also the phase diagram not just for the homogeneous part of the confined fluid but for the entire fluid in the pore and show that it is shifted towards higher pressures but preserves the thermodynamics, including the LLCP. Because our model has water-like properties, we argue that in experiments with supercooled water confined in slit pores with a width of > 3 nm if hydrophilic, and of > 1.5 nm if hydrophobic, the existence of the LLCP could be easier to test than in bulk, where it is not directly accessible.

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Section: Introductionmentioning

confidence: 99%

Effects of confinement between attractive and repulsive walls on the thermodynamics of an anomalous fluid

Leoni

Franzese

2016

Phys. Rev. E

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“…The highly porous inner surface of this adsorbent provides a total surface area of 700 sqm per gram adsorber (Rohm and Haas 2006). Furthermore, this optimization of the accessible surface can significantly reduce the desorption of target substances over time caused by competitive adsorption of larger molecules (Vroman effect) (Vilaseca et al 2013;Vroman 1962).…”

Section: Discussionmentioning

confidence: 99%

Effective Removal of Estrogens from Drinking Water and Wastewater by Adsorption Technology

2014

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Estrogens, either of natural or synthetic origin, are well known for their impact on the reproductive system of both humans and animals. With conventional wastewater treatment it is not possible to remove estrogens efficiently. Subsequently, estrogen contaminated water enters the hydrological cycle and leads to an accumulation in surface water, groundwater as well as in drinking water. Therefore, new methods have to be introduced in order to face the increasing contamination of wastewater. Aim of this in vitro study was the characterization of adsorbents which are used in the field of extracorporeal blood purification for their potential use in wastewater treatment. For the conducted batch experiments, we used activated carbon as well as hydrophobic resins and anion exchangers to characterize their adsorption kinetics and capacity for estrogen. 17β-Estradiol (E2), as a model substance for the natural estrogens (E1-E4), as well as synthetic 17α-ethinylestradiol (EE2) were added to both distilled water and water taken from the draining channel of a local purification plant. Adsorbents were added at a concentration of 1 g/L water. Samples were taken at 0, 15, 30, 60 and 120 min and analyzed by a newly developed simplified HPLC-based method. Our results show that hydrophobic resins based on Polystyrene-Divinylbenzene (PS-DVB) are promising materials for the effective removal of estrogens from wastewater. Adsorption technology could be an efficient technique to upgrade sewage treatment plants for the removal of estrogens from the hydrological cycle.

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“…Because of the higher affinity, they are able to displace the antibiotics by competitive binding. This phenomenon is known as the Vroman effect, which describes the desorption of smaller substances over time caused by the competitive adsorption of larger plasma proteins with higher binding affinity [22,23] . The adsorption is dependent on the chemical structure of the antibiotic and the used adsorbent.…”

Section: Adsorption Studies In Batchmentioning

confidence: 99%

Adsorption of Selected Antibiotics to Resins in Extracorporeal Blood Purification

et al. 2015

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Background/Aims: Extracorporeal blood purification systems (EBS) use specific adsorbents for the elimination of toxins and cytokines. The aim of this study was to test different adsorbents for their ability to reduce antibiotics in parallel to extracorporeal blood purification therapy. Methods: The in vitro adsorption experiments were carried out in human plasma with a newly established hydrophobic resin (Amberchrom CG161c) and adsorbents commercially available and approved in the clinics. The concentration of antibiotic was chosen equivalent to the recommended therapeutic dosage applied intravenously and was measured in plasma using ELISA test kits and high-performance liquid chromatography methods. Results: The adsorbent that reduced all tested antibiotics in plasma close to the detection limit was the dia MARS AC250, which is an activated charcoal involved in the Molecular Adsorbents Recirculation System. Conclusion: For better antibiotic monitoring in sepsis treatment, further investigations have to be performed to determine the clearance rate of antibiotics by different EBS devices.

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Understanding and modulating the competitive surface-adsorption of proteins through coarse-grained molecular dynamics simulations

Cited by 81 publications

References 50 publications

Effects of confinement between attractive and repulsive walls on the thermodynamics of an anomalous fluid

Effects of confinement between attractive and repulsive walls on the thermodynamics of an anomalous fluid

Effective Removal of Estrogens from Drinking Water and Wastewater by Adsorption Technology

Adsorption of Selected Antibiotics to Resins in Extracorporeal Blood Purification

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