Two decades of Martini: Better beads, broader scope
The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …
been around for nearly two decades. Originally developed for lipid‐based systems by the …
[HTML][HTML] Computational and experimental approaches for investigating nanoparticle-based drug delivery systems
Most therapeutic agents suffer from poor solubility, rapid clearance from the blood stream, a
lack of targeting, and often poor translocation ability across cell membranes. Drug/gene …
lack of targeting, and often poor translocation ability across cell membranes. Drug/gene …
[HTML][HTML] Engineering of pulmonary surfactant corona on inhaled nanoparticles to operate in the lung system
Exposure of inhaled nanoparticles (NPs) to the deep lung tissue results in the adsorption of
pulmonary surfactant (PSf) on the surface of NPs and the formation of a biomolecular …
pulmonary surfactant (PSf) on the surface of NPs and the formation of a biomolecular …
Effects of nanoparticles on the mechanical functioning of the lung
Nanotechnology is a rapidly expanding field that has very promising applications that will
improve industry, medicine, and consumer products. However, despite the growing …
improve industry, medicine, and consumer products. However, despite the growing …
Molecular simulations of interfacial systems: challenges, applications and future perspectives
We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …
of interfacial systems. We give a detailed overview of the main techniques and major …
Atomistic model for nearly quantitative simulations of Langmuir monolayers
Lung surfactant and a tear film lipid layer are examples of biologically relevant
macromolecular structures found at the air–water interface. Because of their complexity, they …
macromolecular structures found at the air–water interface. Because of their complexity, they …
[HTML][HTML] Computer simulations of lung surfactant
Lung surfactant lines the gas-exchange interface in the lungs and reduces the surface
tension, which is necessary for breathing. Lung surfactant consists mainly of lipids with a …
tension, which is necessary for breathing. Lung surfactant consists mainly of lipids with a …
Perturbation of the pulmonary surfactant monolayer by single-walled carbon nanotubes: a molecular dynamics study
Single-walled carbon nanotubes (SWCNTs) are at present synthesized on a large scale with
a variety of applications. The increasing likelihood of exposure to SWCNTs, however, puts …
a variety of applications. The increasing likelihood of exposure to SWCNTs, however, puts …
Interaction of carbon black particles and dipalmitoylphosphatidylcholine at the water/air interface: Thermodynamics and rheology
The interaction of carbon black particles (CB) with 1, 2-dipalmitoyl-sn-glycerol-3-
phosphocholine (DPPC) at the water/air interface has been investigated by means of a pool …
phosphocholine (DPPC) at the water/air interface has been investigated by means of a pool …
The role of nanoparticle shape in translocation across the pulmonary surfactant layer revealed by molecular dynamics simulations
Airborne nanoparticles (NPs), which vary widely in both shape and size, can be inhaled and
deposit in the alveolar region, where they first interact with the pulmonary surfactant (PS) …
deposit in the alveolar region, where they first interact with the pulmonary surfactant (PS) …