Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation study

Narambuena, Claudio F.; Blanco, Pablo M.; Rodríguez, A.; Rodriguez, Diego E.; Madurga, Sergio; Garcés, Josep Lluı́s; Mas, Francesc

doi:10.1016/j.polymer.2020.123170

Cited by 6 publications

(3 citation statements)

References 58 publications

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“…In particular, a maximum in the adsorbed amount was measured at intermediate pH-values below the the p

-value of PAA. Recently, constant pH simulations were used to investigate this system using a coarse-grained model including flexible weak PE chains and a charged plane as substrate [ 232 ]. All the titratable monomers of the PE were considered to be identical with the same p

and only electrostatic and excluded volume interactions were included.…”

Section: Adsorption Of Weak Polyelectrolytes Onto Charged Objectsmentioning

confidence: 99%

Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes

et al. 2023

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This article reviews the state of the art of the studies on charge regulation (CR) effects in flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of ionization and conformational degrees of freedom. After introducing the necessary fundamental concepts, some unconventional aspects of the the physical chemistry of FWPE are discussed. These aspects are: (i) the extension of statistical mechanics techniques to include ionization equilibria and, in particular, the use of the recently proposed Site Binding-Rotational Isomeric State (SBRIS) model, which allows the calculation of ionization and conformational properties on the same foot; (ii) the recent progresses in the inclusion of proton equilibria in computer simulations; (iii) the possibility of mechanically induced CR in the stretching of FWPE; (iv) the non-trivial adsorption of FWPE on ionized surfaces with the same charge sign as the PE (the so-called “wrong side” of the isoelectric point); (v) the influence of macromolecular crowding on CR.

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“…In particular, a maximum in the adsorbed amount was measured at intermediate pH-values below the the p

and only electrostatic and excluded volume interactions were included.…”

Section: Adsorption Of Weak Polyelectrolytes Onto Charged Objectsmentioning

confidence: 99%

Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes

et al. 2023

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“…The effective p K a of polyacids is usually higher, and consequently their charge is typically lower than that of their parent monomers at the same pH value. − In polyelectrolytes with both positive or negative charges, , upon interaction with oppositely charged multivalent ions or with other polyelectrolytes, the ionization states depend not only on the p K a values of individual acid and base groups but also on their distribution in the chain and on the conformation of the macromolecule . In such a complex case, the resultant ionization can be difficult to estimate from simple theories, such as the Henderson–Hasselbalch equation; however, it can be analyzed using a molecular simulation. , …”

Section: Resultsmentioning

confidence: 99%

Anionically Functionalized Glycogen Encapsulates Melittin by Multivalent Interaction

et al. 2022

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We developed acid-functionalized glycogen conjugates as supramolecular carriers for efficient encapsulation and inhibition of a model cationic peptide melittin�the main component of honeybee venom. For this purpose, we synthesized and characterized a set of glycogens, functionalized to various degrees by several different acid groups. These conjugates encapsulate melittin up to a certain threshold amount, beyond which they precipitate. Computer simulations showed that sufficiently functionalized conjugates electrostatically attract melittin, resulting in its efficient encapsulation in a broad pH range around the physiological pH. Hemolytic assays confirmed in vitro that the effective inhibition of melittin's hemolytic activity occurs for highly functionalized samples, whereas no inhibition is observed when using low-functionalized conjugates. It can be concluded that functional glycogens are promising carriers for cationic molecular cargos or antidotes against animal venoms under conditions, in which suitable properties such as biodegradability and biocompatibility are crucial.

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“…42 In such a complex case, the resultant ionization can be difficult to estimate from simple theories, such as the Henderson-Hasselbalch equation, however, it can be analyzed using a molecular simulation. 44,45 To investigate the effect of pH and degree of substitution on the ability of modified glycogens to encapsulate melittin, we constructed a simplified molecular model. Within this model, the functionalized glycogen is represented as a hyperbranched polymer, with G = 5 generations and N = 6 beads between the branching points, as illustrated by the schematic and simulation snapshot in Figure 3.…”

Section: The Effect Of Ph and Degree Of Substitution On The Melittin-...mentioning

confidence: 99%

Anionically-functionalized glycogen encapsulates melittin by multivalent interactions

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Blanco

Černochová

et al. 2022

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We developed acid-functionalized glycogen conjugates as supramolecular carriers for efficient encapsulation and inhibition of a model cationic peptide melittin - the main component of honeybee venom. For this purpose, we synthesized and characterized a set of glycogens, functionalized to various degrees by several different acid groups. These conjugates encapsulate melittin up to a certain threshold amount, beyond which they precipitate. Computer simulations showed that sufficiently functionalized conjugates electrostatically attract melittin, resulting in its efficient encapsulation in a broad pH range around the physiological pH. Hemolytic assays confirmed in vitro that the effective inhibition of melittin’s hemolytic activity occurs for highly functionalized samples, whereas no inhibition is observed when using low-functionalized conjugates. It can be concluded that functional glycogens are promising carriers for cationic molecular cargos or antidotes against animal venoms under conditions, in which suitable properties such as biodegradability and biocompatibility are crucial.

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Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation study

Cited by 6 publications

References 58 publications

Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes

Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes

Anionically Functionalized Glycogen Encapsulates Melittin by Multivalent Interaction

Anionically-functionalized glycogen encapsulates melittin by multivalent interactions

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