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We present Monte Carlo simulations of an ultra coarse-grained lipid bilayer with different number of lipids on both leaflets. In the simulations, we employ a new method for measuring the elastic parameters of the membrane, including the…
The Bragg-Williams free energy is used to incorporate nearest-neighbor interactions into the lattice gas model of a solvent-free ionic liquid near a planar electrode. We calculate the differential capacitance from solutions of the…
Understanding structure-property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid-, and long-range…
We report on the results of a molecular dynamics simulation study of binodal glassy systems, formed in the process of isochoric rapid quenching from a high-temperature fluid phase. The transition to vitreous state occurs due to concurrent…
This contribution is devoted to a new model of HIV multiplication motivated by the patent of one of the authors. We take into account the antigenic diversity through what we define "antigenicity", whether of the virus or of the adapted…
We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the "Mercedes Benz" type, i.e., they possess a D3…
The chemical behaviour of single metal atoms largely depends on the local coordination environment, including interactions with the substrate and with the surrounding gas or liquid. However, the key instrumentation for studying such systems…
We examine the interaction of two-dimensional solitary pulses on falling liquid films. We make use of the second-order model derived by Ruyer-Quil and Manneville [Eur. Phys. J. B 6, 277 (1998); Eur. Phys. J. B 15, 357 (2000); Phys. Fluids…
Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial…
Ultrasound-guided drug and gene delivery (usdg) enables controlled and spatially precise delivery of drugs and macromolecules, encapsulated in microbubbles (embs) and submicron gas vesicles (gvs), to target areas such as cancer tumors. It…
The nanomechanical response of a folded single protein, the natural nanomachine responsible for myriad biological processes, provides insight into its function. The conformational flexibility of a folded state, characterized by its…
We numerically investigate the hydrodynamics and membrane dynamics of multicomponent vesicles in two strongly confined geometries. This serves as a simplified model for red blood cells undergoing large deformations while traversing narrow…
We present a numerical study of the asymmetric dumbbell model consisting of ``molecules'' constructed as two different-sized Lennard-Jones spheres connected by a rigid bond. In terms of the largest (A) particle radius, we report data for…
The essential features of the in vitro refolding of myoglobin are expressed in a solvable physical model. Alpha helices are taken as the fundamental collective coordinates of the system, while the refolding is assumed to be mainly driven by…
We performed molecular dynamics simulations to investigate the viscoelastic properties of aqueous protein solutions containing an antifreeze protein, a toxin protein, and bovine serum albumin. These simulations covered a temperature range…
We derive explicit solution representations for linear, dissipative, second-order Initial-Boundary Value Problems (IBVPs) with coefficients that are spatially varying, with linear, constant-coefficient, two-point boundary conditions. We…
Biofilms are antibiotic-resistant bacterial aggregates that grow on moist surfaces and can trigger hospital-acquired infections. They provide a classical example in biology where the dynamics of cellular communities may be observed and…
Bose-Einstein condensates in a double-well potential contain the essential ingredients to study many-body systems within a rich classical phase-space that includes an unstable point and a separatrix. Employing a selfconsistent finite…
Polyelectrolyte multilayers (PEM) in combination with good electrolyte solvents, e.g., ionic liquids (ILs) are potential candidates for the new generation of electrochemical separators. Swelling PEM with aqueous IL solutions is one way to…
When a drop of fluid containing long, flexible polymers breaks up, it forms threads of almost constant thickness, whose size decreases exponentially in time. Using an Oldroyd-B fluid as a model, we show that the thread profile, rescaled by…