Related papers: Free Energy of Multiple Overlapping Chains
In this article the configurational space of two simple protein models consisting of polymers composed of a periodic sequence of four different kinds of monomers is studied as a function of temperature. In the protein models, hydrogen bond…
This paper studies a polymer chain in the vicinity of a linear interface separating two immiscible solvents. The polymer consists of random monomer types, while the interface carries random charges. Both the monomer types and the charges…
We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters we…
We calculate the two, three, four, and five-body (state independent) effective potentials between the centers of mass (CM) of self avoiding walk polymers by Monte-Carlo simulations. For full overlap, these coarse-grained n-body interactions…
We study a heteropolymer model with random contact interactions introduced some time ago as a simplified model for proteins. The model consists of self-avoiding walks on the simple cubic lattice, with contact interactions between nearest…
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
We apply results derived in other contexts for the spectrum of the Laplace operator in curved geometries to the study of an ideal polymer chain confined to a spherical annulus in arbitrary space dimension D and conclude that the free energy…
The role of dynamical pairing in induced fission dynamics is investigated using the time-dependent generator coordinate method in the Gaussian overlap approximation, based on the microscopic framework of nuclear energy density functionals.…
We present an off-lattice statistical model of a single polymer chain in mixed solvent media. Taking into account a polymer conformational entropy, renormalization of solvent composition near the polymer backbone, the universal…
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…
The energy spectrum of two short-range interacting particles in a harmonic potential trap has previously been related to free-space scattering phase shifts. But the existing formula for this purpose is exact only in the limit of an…
The scattering function and radius of gyration of an ideal polymer network are calculated depending on the strength of the bonds that form the crosslinks. Our calculations are based on an {\it exact} theorem for the characteristic function…
Estimating free energy differences, an important problem in computational drug discovery and in a wide range of other application areas, commonly involves a computationally intensive process of sampling a family of high-dimensional…
By means of contact-density chain-growth simulations, we investigate a simple lattice model of a flexible polymer interacting with an attractive substrate. The contact density is a function of the numbers of monomer-substrate and…
Packings of frictionless athermal particles that interact only when they overlap experience a jamming transition as a function of packing density. Such packings provide the foundation for the theory of jamming. This theory rests on the…
We consider the thermodynamics of a uniformly charged polyelectrolyte with harmonic bonds. For such a system there is at high temperatures an approximate scaling of global properties like the end-to-end distance and the interaction energy…
We use energy landscape methods to investigate the response of a supercooled liquid to random pinning. We classify the structural similarity of different energy minima using a measure of overlap. This analysis reveals a correspondence…
The crossover region in the phase diagram of polymer solutions, in the regime above the overlap concentration, is explored by Brownian Dynamics simulations, to map out the universal crossover scaling functions for the gyration radius and…
A model of two interacting polymer chains has been proposed to study the effect of penetration of one chain in to the other. We show that small chain penetrates more in comparison to the long chain. We also find a condition in which both…
In many networks such as transportation or communication networks, distance is certainly a relevant parameter. In addition, real-world examples suggest that when long-range links are existing, they usually connect to hubs-the well connected…