What are the fundamental laws for adsorption of charged polymers onto oppositely surfaces, convex, planar, and concave geometries?

Based on extensive Monte Carlo simulations and analytical considerations we study the electrostatically driven adsorption of flexible polyelectrolyte chains onto charged Janus nanospheres. These net-neutral colloids are composed two equally but oppositely hemispheres. The critical binding conditions for analysed as function radius particle its surface charge density, well salt concentration in ambient solution. Specifically finite-length nanoparticles, demonstrate that drastically differ...

The influence of soft, hydration-mediated ion-ion and ion-surface interactions on the differential capacitance an electric double layer is investigated using Monte Carlo simulations compared to various mean-field models. We focus a planar electrode surface at physiological concentration monovalent ions in uniform dielectric background. Hydration-mediated are modeled basis Yukawa potentials that add Coulomb excluded volume between ions. present model includes anion-anion, anion-cation,...

The folding process of the N-terminal domain ribosomal protein L9 (NTL9) was investigated at constant-pH computer simulations. Evaluation role electrostatic interaction during carried out by including a Debye-Hückel potential into Cα structure-based model (SBM). In this study, charges ionizable residues and are susceptible to solution conditions, such as pH ionic strength, well presence charged groups. Simulations were performed under different pHs, results validated comparing them with...

The differential capacitance of an electrical double layer is directly affected by properties the electrolyte solution such as temperature, salt concentration, ionic size, and solvent structure.

Several applications arise from the confinement of proteins on surfaces because their stability and biological activity are enhanced. It is also known that way in which a protein adsorbs surface important for its function since active sites should not be obstructed. In this study, adsorption properties hen egg-white lysozyme, HEWL, into negatively charged silica pore examined by employing coarse-grained model constant-pH Monte Carlo simulations. The role electrostatic interactions taken...

What are the properties of critical adsorption polyampholytes and polyelectrolytes onto charged surfaces?

We study the adsorption–desorption transition of polyelectrolyte chains onto planar, cylindrical and spherical surfaces with arbitrarily high surface charge densities by massive Monte Carlo computer simulations. examine in detail how well known scaling relations for threshold transition—demarcating adsorbed desorbed domains a near weakly charged surfaces—are altered highly interfaces. In virtue potentials large densities, Debye–Hückel approximation is often not feasible nonlinear...

The understanding of electrostatic interactions is an essential aspect the complex correlation between structure and function biological macromolecules. It also important in protein engineering design. Theoretical studies such are predominantly done within framework Debye−Hückel theory. A classical example Tanford−Kirkwood (TK) model. Besides other limitations, this model assumes infinitesimally small macromolecule concentration. By comparison to Monte Carlo (MC) simulations, it shown that...

The salt effect on the adsorption-desorption transition of polyelectrolyte chains onto oppositely charged spherical macroions is investigated by means Metropolis Monte Carlo simulations and weighted histogram analysis method. Verifying variation mean binding energy radius gyration with increase ionic strength it was possible to identify coexistence between adsorbed desorbed states. According free-energy profile as a function (order parameter) evidenced that transitions are discontinuous...

In this work we investigate the adsorption of polyelectrolyte chains onto uniformly charged cylindrical macroions by means Metropolis Monte Carlo simulations and weighted histogram analysis method. Adopting a simplified model for macromolecules treating electrolytic solution in Debye-Hückel level, conformational properties adsorbed chain, such as radius gyration thickness layer, are provided function ionic strength macroion charge density. By free energy profile it was possible to identify...

Employing extensive Monte Carlo computer simulations, we investigate in detail the properties of multichain adsorption charged flexible polyelectrolytes (PEs) onto oppositely spherical nanoparticles (SNPs). We quantify conditions critical adsorption-the phase-separation curve between adsorbed and desorbed states PEs-as a function SNP surface-charge density concentration added salt. study degree fluctuations PE-SNP electrostatic binding energy, which use to emergence phase subtransitions,...

Electrostatic interactions are one of the key driving forces for protein−ligands complexation. Different levels theoretical modeling such processes available on literature. Most studies Molecular Biology field performed within numerical solutions Poisson−Boltzmann Equation and dielectric continuum models framework. In models, there two pivotal questions: (a) how protein medium should be modeled, (b) what protocol used when solving this effective Hamiltonian. By means Monte Carlo (MC) (PB)...

Anionic lipid membrane electrostatic potential and solution pH can influence cationic peptide adsorption to these bilayers, especially those containing simultaneously acid basic residues. Here, we investigate the effects of on MP1 (IDWKKLLDAAKQIL-NH2) anionic (7POPC:3POPG) vesicles in comparison its analog H-MP1, with histidines substituting lysines. We used association isotherms constant molecular dynamic simulations (CpHMD) explore peptides’ this membrane. analyzed fluorescence zeta using...

The folding and stability of proteins is a fundamental problem in several research fields. In the present paper, we have used different computational approaches to study effects caused by changes pH for charged mutations cold shock from Bacillus subtilis (Bs-CspB). First, investigated contribution each ionizable residue these their thermal using TKSA-MC, Web server rational mutation via optimizing protein charge interactions. Based on results, proposed new an already optimized Bs-CspB...

The differential capacitance of an electrical double layer is a topic great importance to develop more efficient and environment-friendly energy storage devices: electric supercapacitors. In addition the bare electrostatic interactions, recent experimental computational studies suggest that electrodes covered by ionizable groups do interact selectively with specific ion types, effect can increase maximal conductivity voltage supercapacitor. Inspired this, in present work we investigate how...

Monte Carlo simulations are employed to determine the differential capacitance of an electric double layer formed by small size-symmetric anions and cations in vicinity weakly moderately charged macroions. The influence interfacial curvature is deduced investigating spherical macroions, ranging from flat curved. We also calculate using a previously developed mean-field model where, addition electrostatic interactions, excluded volumes ions taken into account either lattice-gas or...

Classical Poisson-Boltzmann theory represents a mean-field description of the electric double layer in presence only Coulomb interactions. However, aqueous solvents hydrate ions, which gives rise to additional hydration-mediated ion-ion Experimental and computational studies suggest damped oscillations be characteristic feature these We have therefore incorporated oscillating Yukawa potentials into layer. This is accomplished by allowing decay length potential complex valued. Ion specificity...

The critical adsorption conditions of polyelectrolytes (PEs) onto planar, cylindrical, and spherical surfaces were obtained by solving the Edwards equation using Wentzel–Kramers–Brillouin (WKB) method. It demonstrated to provide a suitable analytical approach for all three geometries, in conformity with some experimental results weakly charged micelles. However, our Monte Carlo simulations implementing approximate solutions nonlinear Poisson–Boltzmann highly indicated recently emergence...

The respiratory syncytial virus (RSV) matrix protein plays key roles in the life cycle and is essential for budding, as it stimulates optimal membrane curvature necessary emergence of viral particles. Resveratrol, a polyphenol (3,4′,5-trihydroxy-trans-stilbene) produced by plants, exhibits pharmacological effects, including anti-inflammatory antiviral activities. In this study, resveratrol was tested HEp-2 (Epidermoid carcinoma larynx cell) cells its post-infection recombinant M to...