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Register a new userWater between membranes: Structure and Dynamics
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An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked membranes with hydration from poor to complete, as observed in a number of biological systems. Experiments show that the dynamics of water slows down dramatically when the hydration level is reduced. All-atom molecular dynamics simulations identify three (inner, hydration and outer) regions, within a distance of approximately 1 nm from the membrane, where water molecules exhibit different degrees of slowing down in the dynamics. The slow-down is a consequence of the robustness of the hydrogen bonds between water and lipids and the long lifetime of the hydrogen bonds between water molecules near the membrane. The interaction with the interface, therefore, induces a structural change in the water that can be emphasized by calculating its intermediate range order. Surprisingly, at distances as far as ~ 2.5 nm from the interface, although the bulk-like dynamics is recovered, the intermediate range order of water is still slightly higher than that in the bulk at the same thermodynamic conditions. Therefore, the water-membrane interface has a structural effect at ambient conditions that propagates further than the often-invoked 1 nm length scale. Membrane fluctuations smear out this effect macroscopically, but an analysis performed by considering local distances and instantaneous configurations is able to reveal it, possibly contributing to our understanding of the role of water at biomembrane interfaces.
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Water provides the driving force for the assembly and stability of many cellular components. Despite its impact on biological functions, a nanoscale understanding of the relationship between its structure and dynamics under soft confinement has remained elusive. As expected, water in contact with biological membranes recovers its bulk density and dynamics at $sim 1$ nm from phospholipid headgroups but surprisingly enhances its intermediate-range order (IRO) over a distance, at least, twice as large. Here, we explore how the IRO is related to the waters hydrogen bond network (HBN) and its coordination defects. We characterize the increased IRO by an alteration of the HBN up to more than eight coordination shells of hydration water. The HBN analysis emphasizes the existence of a bound-unbound water interface at $sim 0.8$ nm from the membrane. The unbound water has a distribution of defects intermediate between bound and bulk water, but with density and dynamics similar to bulk, while bound water has reduced thermal energy and much more HBN defects than low-temperature water. This observation could be fundamental for developing nanoscale models of biological interactions and for understanding how alteration of the water structure and topology, for example, due to changes in extracellular ions concentration, could affect diseases and signaling. More generally, it gives us a different perspective to study nanoconfined water.
When a ligand that is bound to an integral membrane receptor is pulled, the membrane and the underlying cytoskeleton can deform before either the membrane delaminates from the cytoskeleton or the ligand detaches from the receptor. If the membrane delaminates from the cytoskeleton, it may be further extruded and form a membrane tether. We develop a phenomenological model for this processes by assuming that deformations obey Hookes law up to a critical force at which the cell membrane locally detaches from the cytoskeleton and a membrane tether forms. We compute the probability of tether formation and show that they can be extruded only within an intermediate range of force loading rates and pulling velocities. The mean tether length that arises at the moment of ligand detachment is computed as are the force loading rates and pulling velocities that yield the longest tethers.
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how it impacts the water flow is an intricate but necessary task. We studied here, the water flux through multi-layered nanoporous molybdenum disulfide (MLNMoS$_2$) membranes with different nanopore sizes and length. Molecular dynamics simulations show that the permeability do not increase with the inverse of the membrane thickness, violating the classical hydrodynamic behavior. The data also reveals that the water dynamics is slower than that observed in frictionless carbon nanotubes and multi-layer graphene membranes, which we explain in terms of an anchor mechanism observed in between layers. We show that the membrane permeability is critically dependent on the nanopore architecture, bringing important insights into the manufacture of new desalination membranes.
Motivated to understand the behavior of biological filaments interacting with membranes of various types, we study a theoretical model for the shape and thermodynamics of intrinsically-helical filaments bound to curved membranes. We show filament-surface interactions lead to a host of non-uniform shape equilibria, in which filaments progressively unwind from their native twist with increasing surface interaction and surface curvature, ultimately adopting uniform-contact curved shapes. The latter effect is due to non-linear coupling between elastic twist and bending of filaments on anisotropically-curved surfaces, such as the cylindrical surfaces considered here. Via a combination of numerical solutions and asymptotic analysis of shape equilibria we show that filament conformations are critically sensitive to the surface curvature in both the strong- and weak-binding limits. These results suggest that local structure of membrane-bound chiral filaments is generically sensitive to the curvature-radius of the surface to which it is bound, even when that radius is much larger than the filament intrinsic pitch. Typical values of elastic parameters and interaction energies for several prokaryotic and eukaryotic filaments indicate that biopolymers are inherently very sensitive to the coupling between twist, interactions and geometry and that this could be exploited for regulation of a variety of processes such as the targeted exertion of forces, signaling and self-assembly in response to geometric cues including the local mean and Gaussian curvatures.
We investigated the phase separation of dioleoylphosphatidylserine (DOPS) and dipalmitoylphosphatidylcholine (DPPC) in giant unilamellar vesicles in hypotonic solution using fluorescence and confocal laser scanning microscopy. Although phase separation in charged lipid membranes is generally suppressed by the electrostatic repulsion between the charged headgroups, osmotic stress can promote the formation of charged lipid domains. Interestingly, we observed three-phase coexistence even in DOPS/DPPC binary lipid mixtures. The three phases were DPPC-rich, dissociated DOPS-rich, and nondissociated DOPS-rich phases. The two forms of DOPS were found to coexist owing to the ionization of the DOPS headgroup, such that the system could be regarded as quasi-ternary. The three formed phases with differently ionized DOPS domains were successfully identified experimentally by monitoring the adsorption of positively charged particles. In addition, coarse-grained molecular dynamics simulations confirmed the stability of the three-phase coexistence. Attraction mediated by hydrogen bonding between protonated DOPS molecules and reduction of the electrostatic interactions at the domain boundaries stabilized the three-phase coexistence.
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