Related papers: Kinetics of drug release from clay using enhanced …
Nanoprecipitation, the rapid solvent-displacement route to nanoscale phase separation, has matured from a simple batch operation into a versatile platform for nanomaterial synthesis. This review synthesizes recent progress in…
A particle moving through a worm-like micellar fluid (WLM) shows instability and large fluctuations beyond a threshold \textcolor{black}{velocity/force (depending on the control parameter used)}. Despite many detailed studies, a direct…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
A systematic study for a single-specie lattice Boltzmann model with frustrated-short range attractive and mid/long-range repulsive-interactions is presented. The equilibrium analysis is performed along the guidelines proposed by [X. Shan,…
One strategy to scale up ML-driven science is to increase wet lab experiments' information density. We present a method based on a neural extension of compressed sensing to function space. We measure the activity of multiple different…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Enzymes have been shown to diffuse faster in the presence of their reactants. Recently, we revealed new insights into this process of enhanced diffusion using single-particle tracking (SPT) with total internal reflection fluorescence (TIRF)…
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established…
To address the time-scale limitations in molecular dynamics (MD) simulations, numerous enhanced sampling methods have been developed to expedite the exploration of complex free energy landscapes. A commonly employed approach accelerates the…
We present a new Monte Carlo scheme for the efficient simulation of multi-polymer systems. The method permits chains to be inserted into the system using a biased growth technique. The growth proceeds via the use of a retractable feeler,…
An expression of disjoining pressure in a water film, as a function of distance from the surface, is developed from prior experimental findings. The expression is implemented in commercial computational fluid dynamics solver and disjoining…
The widespread popularity of replica exchange and expanded ensemble algorithms for simulating complex molecular systems in chemistry and biophysics has generated much interest in enhancing phase space mixing of these protocols, thus…
The sensitive and reliable in-droplet chemical analysis benefits from the enhanced partition of an analyte into the droplets. This work, we will show that chemical reactions in surface nanodroplets can shift the partition of analytes from a…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
The primary limitation for the application of alchemical free energy methods to a wider variety of complex molecular systems is achieving reasonable sampling. Flexible binding complexes often have high free energy barriers, which require…
We develop an general formalism of single enzyme kinetics in two dimension where substrates diffuse stochastically on a square lattice in presence of disorder. The dynamics of the model could be decoupled effectively to two stochastic…
Solvent-free coarse grained models represent one of the most promising approaches for molecular simulations of mesoscopically large membranes. In these models, the size of the simulated membrane is limited by the slow relaxation time of…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
Despite its limitations, Prandtl's mixing length model is widely applied in modelling turbulent free shear flows. Prandtl's extended model addresses many of the shortfalls of the original model, but is not so widely used, in part due to…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…