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We implement the replica exchange molecular dynamics algorithm to study the interactions of a model peptide (WALP-16) with an explicitly represented DPPC membrane bilayer. We observe the spontaneous, unbiased insertion of WALP-16 into the…
Bilayer lipid membranes (BLMs) are an essential component of many biological systems, forming a functional barrier between the cell and the surrounding environment. When the membrane relaxes from a structural perturbation, the dynamics of…
The supramolecular assembly of lipids into bilayer membranes is essential for cellular structure and function. However, the impact of lipid structural variations such as acyl chain length, degree of unsaturation, and headgroup type on…
Membrane phase-separation is a mechanism that biological membranes often use to locally concentrate specific lipid species in order to organize diverse membrane processes. Phase separation has also been explored as a tool for the design of…
A coarse grained description of a two phase fluid is used to study the steady state configuration of the interface separating the coexisting phases, and the motion of the contact line at which the interface intersects a solid boundary. The…
Flow in thin films is highly dependent on the boundary conditions. Here, we study the capillary levelling of thin bilayer films composed of two immiscible liquids. Specifically, a stepped polymer layer is placed atop another, flat polymer…
The study of cells' dynamical properties is essential to a better understanding of several physiological processes. These properties are directly associated with cells' mechanical parameters experimentally achieved through physical stress.…
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…
We study the thermodynamics of binary mixtures with the volume fraction of the minority component less than the amount required to form a flat interface and show that the surface tension dominated equilibrium phase of the mixture forms a…
Particle beams are important tools for probing atomic and molecular interactions. Here we demonstrate that particle beams also offer a unique opportunity to investigate interactions in macroscopic systems, such as granular media. Motivated…
We use a long, all-atom molecular dynamics (MD) simulation combined with theoretical modeling to investigate the dynamics of selected lipid atoms and lipid molecules in a hydrated diyristoyl-phosphatidylcholine (DMPC) lipid bilayer. From…
We consider the hydrodynamics of lipid bilayers containing transmembrane proteins of arbitrary shape. This biologically-motivated problem is relevant to the cell membrane, whose fluctuating dynamics play a key role in phenomena ranging from…
The process of self-morphing in curved surfaces found in nature, such as with the growth of flowers and leaves, has generated interest in the study of self-morphing bilayers, which has been used in many soft robots or switchers. However,…
The properties of the interface in a phase-separated solution of polymers with different degrees of polymerization and Kuhn segment lengths are calculated. The starting point is the planar interface, the profile of which is calculated in…
The evaporation of sessile droplets on a flat surface involves a complex interplay between phase change, diffusion, advection and surface forces. In an attempt to significantly reduce the complexity of the problem and to make it manageable,…
The complicated dynamics of the contact line of a moving droplet on a solid substrate often hamper the efficient modeling of microfluidic systems. In particular, the selection of the effective boundary conditions, specifying the contact…
Gaining access to the cell interior is fundamental for many applications, such as electrical recording, drug and biomolecular delivery. A very promising technique consists of culturing cells on nano/micro pillars. The tight adhesion and…
We investigate pores in fluid membranes by molecular dynamics simulations of an amphiphile-solvent mixture, using a molecular coarse-grained model. The amphiphilic membranes self-assemble into a lamellar stack of amphiphilic bilayers…
Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…
A thorough understanding of pattern selection is necessary for the control of solidification structures, which are dissipative structures created by irreversible processes. In this paper, we simulate solidification evolution with different…