We study the influence of receptor-ligand interactions on the force response of single polymer chains theoretically. The extension of the chain is modeled in terms of freely jointed chain or elastic freely jointed chain (EFJC) models. The situation involving noninteracting bonds is solved exactly, while effects of interactions are treated within a mean-field approximation. The form with shorter bonds governs the low force situation, while the form with longer bonds is relevant in the high force regime. We further discuss the accuracy of approximate relations, which were used to describe the response of the EFJC model.
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http://dx.doi.org/10.1103/PhysRevE.96.062501 | DOI Listing |
J Chem Phys
December 2024
Department of Physics, Kyungpook National University, Daegu, South Korea.
The freely jointed chain model with reversible hinges (rFJC) is the simplest theoretical model, which captures reversible transitions of the local bending stiffness along the polymer chain backbone (e.g., helix-coil-type of local conformational changes or changes due to the binding/unbinding of ligands).
View Article and Find Full Text PDFJ Chem Phys
November 2024
Department of Chemistry, Physics and Environmental and Soil Sciences and Agrotecnio, University of Lleida, Lleida, Catalonia, Spain.
Conformational and ionization equilibria of flexible weak polyelectrolytes (PEs) are, in general, strongly coupled. In this article, we analyze the effect of averaging over (or "contracting") the conformational degrees of freedom so that the original flexible molecule is replaced by an effective rigid object with the same ionization properties. As a result, one obtains the so-called Site Binding (SB) model, much easier to treat both theoretically and computationally, and extensively used to characterize the ionization properties of PE.
View Article and Find Full Text PDFJ Colloid Interface Sci
February 2025
Dept. Chem. Univ. Virginia, Charlottesville, 22901, VA, USA.
Hypothesis: In ternary three-fluid phase systems one can have either three- or just two interfaces. In a wetting transition the system switches from partial to complete wetting, i.e.
View Article and Find Full Text PDFJ Chem Phys
September 2024
Material Science Institute, University of Oregon, Eugene, Oregon 97403, USA.
Nonlinear response theory is employed to derive a closure to the polymer reference interaction site model equation. The closure applies to a liquid of neutral polymers at melt densities. It can be considered a molecular generalization of the mean spherical approximation (MSA) closure of Lebowitz and Percus to the atomic Ornstein-Zernike (OZ) equation and is similar in some aspects to the reference "molecular" MSA (R-MMSA) closure of Schweizer and Yethiraj to PRISM.
View Article and Find Full Text PDFPolymers (Basel)
August 2024
Institute for Optoelectronic Systems and Microtechnology (ISOM) and Escuela Técnica Superior de Ingenieros Industriales (ETSII), Universidad Politécnica de Madrid (UPM), José Gutierrez Abascal 2, 28006 Madrid, Spain.
The most trivial example of self-assembly is the entropy-driven crystallization of hard spheres. Past works have established the similarities and differences in the phase behavior of monomers and chains made of hard spheres. Inspired by the difference in the melting points of the pure components, we study, through Monte Carlo simulations, the phase behavior of athermal mixtures composed of fully flexible polymers and individual monomers of uniform size.
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