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Recent developments in lipid membrane models for simulations are reviewed. To reduce computational costs, various coarse-grained molecular models have been proposed. Among them, implicit solvent (solvent-free) molecular models are…
Permeation through nanometer pores is important in the design of materials for filtration and separation techniques and because of unusual fundamental behavior arising at the molecular scale. We found that submicron-thick membranes made…
Membrane organization is essential for cellular functions such as signal transduction and membrane trafficking. A major challenge is to understand the lateral heterogeneous structures in membranes and membrane fluidity in the presence of…
Computer simulations of coarse-grained molecular models for amphiphilic systems can provide insight into the the structure of amphiphiles at interfaces. They can help to identify the factors that determine the phase behavior, and they can…
Various properties of water are affected by confinement as the space-filling of the water molecules is very different from bulk water. In our study, we challenged the creation of a stable system in which water molecules are permanently…
Many signs indicate that the graphene could widely occur on the early Earth. Here, we report a new theory that graphene might be an embryo of protocell membrane, and found several evidences. Firstly, the graphene oxide and…
Membranes are ubiquitous in nature with primary functions that include adaptive filtering and selective transport of chemical and molecular species. Being critical to cellular functions, they are also fundamental in many areas of science…
We show theoretically that networks of membrane memcapacitive systems -- capacitors with memory made out of membrane materials -- can be used to perform a complete set of logic gates in a massively parallel way by simply changing the…
We study an interface between two media separated by a strictly 2D sheet. We show how the amplitude reflection coefficient can be modeled by that for an interface where the 2D sheet has been replaced by a film of small but finite thickness.…
Future multi-functional hybrid devices might combine switchable molecules and 2D material-based devices. Spin-crossover compounds are of particular interest in this context since they exhibit bistability and memory effects at room…
Biomembranes, primarily composed of lipid bilayers, are not merely passive barriers but dynamic and complex materials whose shapes are governed by the principles of soft matter physics. This review explores the shape problem in biomembranes…
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
Using full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…
Advances in nanotechnology lead to an increasing interest in how nanoparticles interact with biomembranes. Nanoparticles are wrapped spontaneously by biomembranes if the adhesive interactions between the particles and membranes compensate…
Cells offer numerous inspiring examples where proteins and membranes combine to form complex structures that are key to intracellular compartmentalization, cargo transport, and specialization of cell morphology. Despite this wealth of…
Cellulose, as a naturally abundant and biocompatible material, is still gaining interest due to its high potential for functionalization. This makes cellulose a promising candidate for replacing plastics. Understanding how cellulose…
It is well recognized that the miniaturization of electromechanical devices will bring a revolution to humanity in the coming decades synonymous with the effects of miniaturizing electronic devices in those previous. An electromechanical…
Thin cylindrical tethers are common lipid bilayer membrane structures, arising in situations ranging from micromanipulation experiments on artificial vesicles to the dynamic structure of the Golgi apparatus. We study the shape and formation…
Ion transport through nanopores permeates through many areas of science and technology, from cell behavior to sensing and separation to catalysis and batteries. Two-dimensional materials, such as graphene, molybdenum disulfide (MoS$_2$),…
Many lipid membrane-mediated transport processes--such as mechanically-gated channel activation and solute transport--involve structural and dynamical features on membrane thickness length scales. Most existing membrane models, however,…