Related papers: Contact Kinetics in Fractal Macromolecules
Using a novel theoretical approach, we study the mean first encounter time (MFET) between the two ends of a polymer. Previous approaches used various simplifications that reduced the complexity of the problem, leading, however to…
This paper presents a theoretical analysis of the closure kinetics of a polymer with hydrodynamic interactions. This analysis, which takes into account the non-Markovian dynamics of the end-to-end vector and relies on the preaveraging of…
The friction and adhesion between elastic bodies are strongly influenced by the roughness of the surfaces in contact. Here we develop a multiscale molecular dynamics approach to contact mechanics, which can be used also when the surfaces…
By simulating the first order globule-crystal transition of a flexible homopolymer chain, both by collision dynamics and Monte Carlo with non-kinetic moves, we show that the effective and the thermodynamic transition temperatures are…
We study the reaction kinetics of end-functionalized polymer chains dispersed in an unreactive polymer melt. Starting from an infinite hierarchy of coupled equations for many-chain correlation functions, a closed equation is derived for the…
The time for a DNA sequence to find its homologous depends on a long random search process inside the cell nucleus. Using polymer models, we model and compute here the mean first encounter time (MFET) between two sites located on two…
Intrachain contact formation rates, fundamental to the dynamics of biopolymer self-organization such as protein folding, can be monitored in the laboratory through fluorescence quenching measurements. The common approximations for the…
Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular…
The mean first-passage time (MFPT) is one standard measure for the reaction time in thermally activated barrier-crossing processes. While the relationship between MFPTs and phenomenological rate coefficients is known for systems that…
Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration…
We calculate the probabilities that a trajectory of a fractional Brownian motion with arbitrary fractal dimension $d_f$ visits the same spot $n \ge 3$ times, at given moments $t_1, ..., t_n$, and obtain a determinant expression for these…
Normal contact behaviour between non adhesive fractal rough particles is studied using a finite element method (FEM). A series of spherical grain surfaces with distinguished roughness features are generated by means of Spherical Harmonics.…
We study the first passage time for a polymer, that we call the narrow encounter time (NETP), to reach a small target located on the surface of a microdomain. The polymer is modeled as a Freely Joint Chain (beads connected by springs with a…
The classical theory of chemical reactions can be understood in terms of diffusive barrier crossing, where the rate of a reaction is determined by the inverse of the mean first passage time (FPT) to cross a free energy barrier. Whenever a…
The first-passage time (FPT), i.e., the moment when a stochastic process reaches a given threshold value for the first time, is a fundamental mathematical concept with immediate applications. In particular, it quantifies the statistics of…
Michaelis-Menten kinetics is one of the most recognized models in enzyme kinetics, crucial for the understanding of biochemical reactions in several metabolic processes. In this study, we perform a stochastic analysis of the…
Intracellular processes often rely on the timely encounter of mobile reaction partners, including intermittently motor-driven organelles. The underlying cytoskeletal network presents a complex landscape that both directs particle movement…
Molecular dynamics simulations are used to study contact between a rigid, nonadhesive, spherical tip with radius of order 30nm and a flat elastic substrate covered with a fluid monolayer of adsorbed chain molecules. Previous studies of bare…
Contact has been well established as an important quantity to govern dilute quantum systems, in which the pairwise correlation at short distance traces a broad range of thermodynamic properties. So far, studies have been focusing on contact…
We explore the critical behaviour of two and three dimensional lattice models of polymers in dilute solution where the monomers carry a magnetic moment which interacts ferromagnetically with near-neighbour monomers. Specifically, the model…