Related papers: Free Energy of Multiple Overlapping Chains
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
To address the large gap between time scales that can be easily reached by molecular simulations and those required to understand protein dynamics, we propose a rapid self-consistent approximation of the side chain free energy at every…
We report on the linear viscoelastic properties of mixtures comprising multiarm star (as model soft colloids) and long linear chain homopolymers in a good solvent. In contrast to earlier works, we investigated symmetric mixtures (with a…
We introduce and implement a Monte Carlo scheme to study the equilibrium statistics of polymers in the globular phase. It is based on a model of "interacting elastic lattice polymers" and allows a sufficiently good sampling of long and…
We present a set of molecular dynamics (MD) simulations of strongly charged, flexible polyelectrolyte chains under poor solvent conditions in a salt free solution. Structural properties of the chains and of the solutions are reported. By…
A previously introduced real space renormalization-group treatment of the random transverse-field Ising spin chain is extended to provide detailed information on the distribution of the energy gap and the end-to-end correlation function for…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
A microscopic theory of the free energy barriers and folding routes for minimally frustrated proteins is presented, greatly expanding on the presentation of the variational approach outlined previously [J. J. Portman, S. Takada, P. G.…
We propose an algorithm to obtain numerically approximate solutions of the direct Ising problem, that is, to compute the free energy and the equilibrium observables of spin systems with arbitrary two-spin interactions. To this purpose we…
We show interaction between high- and low-frequency modes in periodic $\alpha$-FPU chains with alternating large masses. The treatment discusses the difficult case where the number of particles $N=2p$ involves $p$ prime. A key role is…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
A folded chain, with one end fixed at the ceiling and the other end released from the same elevation, is commonly modeled as an energy-conserving system in one-dimension. However, the analytical paradigms in previous literature is…
Systems with many interacting stochastic constituents are fully characterized by their free energy. Computing this quantity is therefore the objective of various approaches, notably perturbative expansions, which are applied in problems…
We examine entanglements using monomer contacts between pairs of chains in a Brownian-dynamics simulation of a polymer melt. A map of contact positions with respect to the contacting monomer numbers (i,j) shows clustering in small regions…
Recently, [DOI:10.1007/s10955-023-03135-1] considered spin glass models with additional conventional order parameters characterizing single-replica properties. These parameters are distinct from the standard order parameter, the overlap,…
We analyze the effective triplet interactions between the centers of star polymers in a good solvent. Using an analytical short distance expansion inspired by scaling theory, we deduce that the triplet part of the three-star force is…
In a multipartite random energy model, made of a number of coupled GREMs, we determine the joint law of the overlaps in terms of the ones of the single GREMs. This provides the simplest example of the so-called overlap synchronisation.
We consider a model of two (fully) compact polymer chains, coupled through an attractive interaction. These compact chains are represented by Hamiltonian paths (HP), and the coupling favors the existence of common bonds between the chains.…
Analysis of various mass relations connected with neutron-proton correlations in atomic nuclei is carried out. On the example of $N = Z$ chain it is shown that for self-adjoint nuclei various formulas proposed in literature for $ np $…
We present the results of analytic calculations and numerical simulations of the behaviour of a new class of chain molecules which we call thick polymers. The concept of the thickness of such a polymer, viewed as a tube, is encapsulated by…