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A novel combination of discontinuous molecular dynamics and the Langevin equation, together with an intermediate-resolution model, are used to carry out long (several $\mu$s) simulation and study folding transition and transport of proteins…

In the present work, we provide a dielectric study on two differently concentrated aqueous lysozyme solutions in the frequency range from 1 MHz to 40 GHz and for temperatures from 275 to 330 K. We analyze the three dispersion regions,…

We study a random circuit model of constrained fracton dynamics, in which particles on a one-dimensional lattice undergo random local motion subject to both charge and dipole moment conservation. The configuration space of this system…

We investigate the relation between thermodynamic and dynamic properties of an associating lattice gas (ALG) model. The ALG combines a three dimensional lattice gas with particles interacting through a soft core potential and orientational…

Computer simulations and scaling theory are used to investigate the damping of oscillations during epitaxial growth on high-symmetry surfaces. The crossover from smooth to rough growth takes place after the deposition of (D/F)^\delta…

We report results of molecular dynamics simulations to understand the role of solute and solute-solvent interaction on solute diffusivity in a solid solution within a body centered cubic solid when the solute size is significantly smaller…

Achieving dynamic manipulation and control of single molecules at high spatio-temporal resolution is pivotal for advancing atomic-scale computing and nanorobotics. However, this endeavour is critically challenged by complex nature of atomic…

Recent experiments on liquid water show collective dipole orientation fluctuations dramatically slower then expected (with relaxation time $>$ 50 ns) [D. P. Shelton, Phys. Rev. B {\bf 72}, 020201(R) (2005)]. Molecular dynamics simulations…

Using granular experiments and computer simulations, we investigate the long-time diffusion of active tracers in a broad class of complex media composed of frozen obstacles of diverse structures. By introducing a dimensionless persistence…

Here we characterize the motility of athermal swimming droplets within the framework of active rotational diffusion. Just like active colloids, their trajectories can be modeled with a constant velocity $V$ and a slow angular diffusion, but…

Using collision driven discrete molecular dynamics (DMD), we investigate the thermodynamics and dynamics of systems of 500 dumbbell molecules interacting by a purely repulsive ramp-like discretized potential, consisting of $n$ steps of…

The non-equilibrium relaxational properties of a three dimensional Coulomb glass model are investigated by kinetic Monte Carlo simulations. Our results suggest a transition from stationary to non-stationary dynamics at the equilibrium glass…

We study the diffusion on an annealed disordered lattice with a local dynamical reorganization of bonds. We show that the typical rearrangement time depends on the renewal rate like $t_r \sim \tau^{\alpha}$ with $\alpha \neq 1$. This…

We report the combined results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system representing a dipolar fluid, namely, N (softcore) rigid spheres interacting…

We perform Transition matrix Monte Carlo simulations to evaluate the entropy of rhombus tilings with fixed polygonal boundaries and 2D-fold rotational symmetry. We estimate the large-size limit of this entropy for D=4 to 10. We confirm…

There have been increasing reports that the diffusion coefficient of macromolecules depends on time and fluctuates randomly. Here, a novel method to elucidate the fluctuating diffusivity from trajectory data is developed. The time-averaged…

We consider a class of mass transfer models on a one-dimensional lattice with nearest-neighbour interactions. The evolution is given by the discrete backward fast diffusion equation, with exponent $\beta$ in the regime $(-\infty,0) \cup…

The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes…

Mathematical models describing the spatial spreading and invasion of populations of biological cells are often developed in a continuum modelling framework using reaction-diffusion equations. While continuum models based on linear diffusion…

Particles diffusing near interfaces face anisotropic resistance to motion due to hydrodynamic interactions. While this has been extensively studied near \textit{hard} interfaces since the works of Lorentz and Brenner, our understanding of…