Related papers: Multistate reversible copolymerization of nonMarko…
Kuramoto and Battogtokh [Nonlinear Phenom. Complex Syst. 5, 380 (2002)] discovered chimera states represented by stable coexisting synchrony and asynchrony domains in a lattice of coupled oscillators. After reformulation in terms of local…
In this article, we prove that a small random perturbation of dynamical system with multiple stable equilibria converges to a Markov chain whose states are neighborhoods of the deepest stable equilibria, under a suitable time-rescaling,…
The hypothesis of molecular chaos plays the central role in kinetic theory, which provides a closure leading to the Boltzmann equation for quantitative description of classic fluids. Yet how to properly extend it to active systems is still…
In this article we deduce a mathematical model of Maxwell-Stefan type for a reactive mixture of polyatomic gases with a continuous structure of internal energy. The equations of the model are derived in the diffusive limit of a kinetic…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
Markov state models (MSMs) and Master equation models are popular approaches to approximate molecular kinetics, equilibria, metastable states, and reaction coordinates in terms of a state space discretization usually obtained by clustering.…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
Nonlinearity presents a significant challenge in problems involving dynamical systems, prompting the exploration of various linearization techniques, including the well-known Carleman Linearization. In this paper, we introduce the Koopman…
We study a simple solvable model describing the genesis of monomer sequences for hetero-polymers (such as proteins), as the result of the equilibration of a slow stochastic genetic selection process which is assumed to be driven by the…
Effective and fast convergence toward an equilibrium state for long-chain polymer melts is realized by a hybrid method coupling molecular dynamics and the elastic continuum. The required simulation time to achieve the equilibrium state is…
We examine the condensed states of a simple semiflexible copolymer in which there are two monomer types that are immiscible with each other and with the solvent. Although this is similar to the well known problem of collapse for a…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
We deal with the reversible dynamics of coupled quantum and classical systems. Based on a recent proposal by the authors, we exploit the theory of hybrid quantum-classical wavefunctions to devise a closure model for the coupled dynamics in…
We have analyzed the equilibrium response of chain molecules to stretching. For a homogeneous sequence of monomers, the induced transition from compact globule to extended coil below the $\theta$-temperature is predicted to be sharp. For…
We describe the oligosaccharides-exchange dynamics performed by so-called D-enzymes on polysaccharides. To mimic physiological conditions, we treat this process as an open chemical network by assuming some of the polymer concentrations…
A quantum model on the chemically and physically induced pluripotency in stem cells is proposed. Based on the conformational Hamiltonian and the idea of slow variables (molecular torsions) slaving fast ones the conversion from the…
Time dependent dynamics of the chaotic quantum-mechanical system has been studied. Irreversibility of the dynamics is shown. It is shown, that being in the initial moment in pure quantum-mechanical state, system makes irreversible…
The critical incompatibility of polymers with different compositions scales inversely with their length. For instance, a mixture of A and B homopolymers of length $N$ segregates at $\chi_{AB}^{cr} = 2/N$. But what if the difference between…
We consider the magnetophoresis problem within the Rubinstein-Duke model, i.e. a reptating polymer pulled by a constant field applied to a single repton at the edge of a chain. Extensive density matrix renormalization calculations are…