Related papers: Water permeation through stratum corneum lipid bil…
The Taylor-Aris theory of shear diffusion predicts that the effective diffusivity of a tracer molecule in a sheared liquid is enhanced by a term quadratic in the shear rate. In sheared supercooled liquids, instead, the observed enhancement…
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
We show that the activity of an ion channel is strictly related to the phase state of the lipid bilayer hosting the channel. By measuring unitary conductance, dwell times, and open probability of the K+ channel KcsA as a function of…
We calculate the characteristic energies of fusion between planar bilayers as afunction of the distance between them, measured from the hydrophobic/hydrophilic interface of one of the two nearest, cis, leaves to the other. The two leaves of…
Polymers are known to wet nanopores with high surface energy through an atomically thin precursor film followed by slower capillary filling. We present here light interference spectroscopy using a nanoporous membrane-based chip that allows…
Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the…
We model cyclic voltammetry experiments on supported lipid films where a non-trivial dependence of the capacitance on the applied voltage is observed. Previously, based on a mean-field treatment of the Flory-Huggins type, under the…
We consider a model of bilayer lipid membrane with interdigitation, in which the lipid tails of the opposite monolayers interpenetrate. The interdigitation is modeled by linking tails of the hydrophobic chains in the opposite monolayers…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
Lipid membranes, the barrier defining living cells and many of their sub-compartments, bind to a wide variety of nano- and micro-meter sized objects. In the presence of strong adhesive forces, membranes can strongly deform and wrap the…
We studied experimentally the breakup of liquid bridges made of aqueous solutions of Poly(acrylic acid) between two separating solid surfaces with freely moving contact lines. For polymer concentrations higher than a certain threshold…
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the finite-size effects on diffusion of lipids, proteins, and carbon…
We have determined the depth-dose curve, the penetration range, and the water equivalent ratio (WER), for proton beams of clinical energies in cortical bone, by means of a detailed and accurate simulation that combines molecular dynamics…
A question of considerable interest to cell membrane biology is whether phase segregated domains across an asymmetric bilayer are strongly correlated with each other and whether phase segregation in one leaflet can induce segregation in the…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
A wetting liquid is driven through a thin gap due to surface tension and when the gap boundaries are elastic, the liquid deforms the gap as it rises. But when the fluid boundaries are also permeable (or poroelastic), the liquid can permeate…
An analytically solvable model of unsaturated lipid bilayer is derived by introducing finite bending angle of the unsaturated bond relative to straight part of the lipid chain considered previously in our model of semi-flexible strings. It…
We investigate a model of an asymmetric bilayer consisting of sphigomyelin, phosphatidylcholine, and cholesterol in the outer leaflet, and phosphatidyl\-ethanolamine, (PE), phosphatidylserine, and cholesterol in the inner leaflet.…
We describe a simple coarse-grained model which is suited to study lipid layers and their phase transitions. Lipids are modeled by short semiflexible chains of beads with a solvophilic head and a solvophobic tail component. They are forced…