Related papers: Beyond uniform screening: electrostatic heterogene…

Elastic network models, simple structure-based representations of biomolecules where atoms interact via short-range harmonic potentials, provide great insight into a molecule's internal dynamics and mechanical properties at extremely low…

We investigate numerically and on the scaling level the adsorption of a charged colloid on an oppositely charged flexible membrane. We show that the long ranged character of the electrostatic interaction leads to a wrapping reentrance of…

Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…

We coarse-grain a model of closely-packed ellipses that can vary their aspect ratio to derive continuum equations for materials comprising confluent deformable particles such as epithelial cell layers. We show that contractile nearest…

Purpose: In treatment planning of charged-particle radiotherapy, patient heterogeneity is conventionally modeled as variable-density water converted from CT images to best reproduce the stopping power, which may lead to inaccuracies in the…

We propose a coarse-grained theoretical model to capture the aging of microfluidic devices under different conditions including constant applied flow rate and constant applied pressure gradient. Microfluidic devices that sort cells by their…

Applying electric fields is an attractive way to control and manipulate single particles or molecules, e.g., in lab-on-a-chip devices. However, the response of nanosize objects in electrolyte solution to external fields is far from trivial.…

Some basic questions about the hydrodynamical approach to relativistic heavy ion collisions are discussed aiming to clarify how far we can go with such an approach to extract useful information on the properties and dynamics of the QCD…

A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…

Granular materials are complex multi-particle ensembles in which macroscopic properties are largely determined by inter-particle interactions between their numerous constituents. In order to understand and to predict their macroscopic…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

Predicting the bioactivity of a ligand is one of the hardest and most important challenges in computer-aided drug discovery. Despite years of data collection and curation efforts by research organizations worldwide, bioactivity data remains…

Electrostatic interactions provide a convenient way to modulate interactions between nanoparticles, colloids, and biomolecules because they can be adjusted by the solution pH or salt concentration. While the presence of salt provides an…

We present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the computational expense of molecular dynamics simulations often…

Understanding how interparticle interactions govern phase behavior is central to controlling self-organization in multicomponent soft-matter systems. In particular, the role of cross-interactions between unlike components remains…

We critically discuss and review the general ideas behind single- and multi-site coarse-grained (CG) models as applied to macromolecular solutions in the dilute and semi-dilute regime. We first consider single-site models with zero-density…

The interplay between structure and dynamics in non-equilibrium steady-state is far from understood. We address this interplay by tracking Brownian Dynamics trajectories of particles in a binary colloid of opposite charges in an external…

Because micro-ions accumulate around highly charged colloidal particles in electrolyte solutions, the relevant parameter to compute their interactions is not the bare charge, but an effective (or renormalized) quantity, whose value is…

A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…