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A minimalist simulation model for lipid bilayers is presented. Each lipid is represented by a flexible chain of beads in implicit solvent. The hydrophobic effect is mimicked through an intermolecular pair potential localized at the…
Fusion of lipid bilayers in membranes is important in processes from vesicle-cell interactions (as in drug delivery) to exosome-cell signaling, while transient transmembrane electric fields are known to occur spontaneously. Two contacting…
We study a model lipid bilayer composed of a mixture of two incompatible lipid types which have a natural tendency to segregate in the absence of membrane fluctuations. The membrane is mechanically characterized by a local bending rigidity…
Amphiphilic molecules and their self-assembled structures have long been the target of extensive research due to their potential applications in fields ranging from materials design to biomedical and cosmetic applications. Increasing…
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…
Fluid membranes made out of lipid bilayers are the fundamental separation structure in eukaryotic cells. Many physiological processes rely on dramatic shape and topological changes (e.g. fusion, fission) of fluid membrane systems. Fluidity…
Annexins are a family of proteins that bind to anionic phospholipid membranes in a Ca2+-dependent manner. Annexin A2 forms heterotetramers (Anx A2t) with the S100A10 (p11) protein dimer. The tetramer is capable of bridging phospholipid…
Lipid bilayers composed of non-alpha hydroxy sphingosine ceramide (CER NS), cholesterol (CHOL), and free fatty acids (FFA), which are components of the human skin barrier, are studied via molecular dynamics simulations. Since mixtures of…
The use of drugs derived from benzothiadiazine, which is a bicyclic heterocyclic benzene derivative, has become a widespread treatment for diseases such as hypertension (treated with diuretics such as bendroflumethiazide or chlorothiazide),…
Though 1-alkanols are well known to have anesthetic properties, the mode of operation remains enigmatic. We perform extensive atomistic molecular dynamics simulation to study the partitioning of 1- alkanols of different chain-lengths in…
Inspired by recent suggestions that the Alzheimer's amyloid beta peptide (A beta) can insert into cell membranes and form harmful ion channels, we model insertion of the 40 and 42 residue forms of the peptide into cell membranes using a…
Over the past thirty years, researchers have highlighted the role played by a class of proteins or polypeptides that forms pathogenic amyloid aggregates in vivo, including i) the amyloid Abeta peptide, which is known to form senile plaques…
The study of interactions between biomimetic membranes and micron-sized particles is crucial for understanding various biological processes. Here, we control microparticle spontaneous engulfment by giant lipid vesicles by tuning particle…
We present a minimal model for simulating dynamics of assorted lipid assemblies in a computationally efficient manner. Our model is particle-based and consists of coarse-grained beads put together on a modular platform to give generic…
The connection between membrane inhomogeneity and the structural basis of lipid rafts has sparked interest in the lateral organization of model lipid bilayers of two and three components. In an effort to investigate anisotropic lipid…
We investigated the effect of charge on the membrane morphology of giant unilamellar vesicles (GUVs) composed of various mixtures containing charged lipids. We observed the membrane morphologies by fluorescent and confocal laser microscopy…
Antimicrobial peptides (AMPs) play important roles in cancer, autoimmune diseases, and aging. A critical aspect of AMP functionality is their targeted interaction with pathogen membranes, which often possess altered lipid compositions.…
The impact of nanomaterials on lung fluids or on the plasma membrane of living cells has prompted researchers to examine the interactions between nanoparticles and lipid vesicles. Recent studies have shown that nanoparticle-lipid…
Alzheimer's disease (AD) is a neurodegenerative disorder and the most common cause of dementia in the elderly. The extracellular accumulation of amyloid-$\beta$ (A$\beta$) in senile plaques is a principal event in the pathogenesis and there…
The structure of the ripple phase of phospholipid membranes remains poorly understood in spite of a large number of theoretical studies, with many experimentally established structural features of this phase unaccounted for. In this article…