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Register a new userSubdiffusion and lateral diffusion coefficient of lipid atoms and molecules in phospholipid bilayers
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We use a long, all-atom molecular dynamics (MD) simulation combined with theoretical modeling to investigate the dynamics of selected lipid atoms and lipid molecules in a hydrated diyristoyl-phosphatidylcholine (DMPC) lipid bilayer. From the analysis of a 0.1 $mu$s MD trajectory we find that the time evolution of the mean square displacement, [delta{r}(t)]^2, of lipid atoms and molecules exhibits three well separated dynamical regions: (i) ballistic, with [delta{r}(t)]^2 ~ t^2 for t < 10 fs; (ii) subdiffusive, with [delta{r}(t)]^2 ~ t^{beta} with beta<1, for 10 ps < t < 10 ns; and (iii) Fickian diffusion, with [delta{r}(t)]^2 ~ t for t > 30 ns. We propose a memory function approach for calculating [delta{r}(t)]^2 over the entire time range extending from the ballistic to the Fickian diffusion regimes. The results are in very good agreement with the ones from the MD simulations. We also examine the implications of the presence of the subdiffusive dynamics of lipids on the self-intermediate scattering function and the incoherent dynamics structure factor measured in neutron scattering experiments.
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We summarize and compare recent Molecular Dynamics simulations on the interactions of dipalmitoylphosphatidylcholine (DPPC) bilayers in the liquid crystalline phase with a number of small molecules including trehalose, a disaccharide of glucose, alcohols, and dimethylsulfoxide (DMSO). The sugar molecules tend to stabilize the structure of the bilayer as they bridge adjacent lipid headgroups. They do not strongly change the structure of the bilayer. Alcohols and DMSO destabilize the bilayer as they increase its area per molecule in the bilayer plane and decrease the order parameter. Alcohols have a stronger detrimental effect than DMSO. The observables which we compare are the area per molecule in the plane of the bilayer, the membrane thickness, and the NMR order parameter of DPPC hydrocarbon tails. The area per molecule and the order parameter are very well correlated whereas the bilayer thickness is not necessarily correlated with them.
We employ 100 ns molecular dynamics simulations to study the influence of cholesterol on structural and dynamic properties of dipalmitoylphosphatidylcholine (DPPC) bilayers in the fluid phase. The effects of the cholesterol content on the bilayer structure are considered by varying the cholesterol concentration between 0 and 50%. We concentrate on the free area in the membrane and investigate quantities that are likely to be affected by changes in the free area and free volume properties. It is found that cholesterol has a strong impact on the free area properties of the bilayer. The changes in the amount of free area are shown to be intimately related to alterations in molecular packing, ordering of phospholipid tails, and compressibility. Further, the behavior of the lateral diffusion of both DPPC and cholesterol molecules with an increasing amount of cholesterol can in part be understood in terms of free area. Summarizing, our results highlight the central role of free area in comprehending the structural and dynamic properties of membranes containing cholesterol.
Droplet interface bilayers are a convenient model system to study the physio-chemical properties of phospholipid bilayers, the major component of the cell membrane. The mechanical response of these bilayers to various external mechanical stimuli is an active area of research due to implications for cellular viability and development of artificial cells. In this manuscript we characterize the separation mechanics of droplet interface bilayers under step strain using a combination of experiments and numerical modeling. Initially, we show that the bilayer surface energy can be obtained using principles of energy conservation. Subsequently, we subject the system to a step strain by separating the drops in a step wise manner, and track the evolution of the bilayer contact angle and radius. The relaxation time of the bilayer contact angle and radius, along with the decay magnitude of the bilayer radius were observed to increase with each separation step. By analyzing the forces acting on the bilayer and the rate of separation, we show that the bilayer separates primarily through the peeling process with the dominant resistance to separation coming from viscous dissipation associated with corner flows. Finally, we explain the intrinsic features of the observed bilayer separation by means of a mathematical model comprising of the Young-Laplace equation and an evolution equation. We believe that the reported experimental and numerical results extend the scientific understanding of lipid bilayer mechanics, and that the developed experimental and numerical tools offer a convenient platform to study the mechanics of other types of bilayers.
We report an Atomic Force Microscopy (AFM) study on thick multi lamellar stacks of approx. 10 mum thickness (about 1500 stacked membranes) of DMPC (1,2-dimyristoyl-sn-glycero-3-phoshatidylcholine) deposited on silicon wafers. These thick stacks could be stabilized for measurements under excess water or solution. From force curves we determine the compressional modulus B and the rupture force F_r of the bilayers in the gel (ripple), the fluid phase and in the range of critical swelling close to the main transition. AFM allows to measure the compressional modulus of stacked membrane systems and values for B compare well to values reported in the literature. We observe pronounced ripples on the top layer in the Pbeta (ripple) phase and find an increasing ripple period Lambda_r when approaching the temperature of the main phase transition into the fluid Lalpha phase at about 24 C. Metastable ripples with 2Lambda_r are observed. Lambda_r also increases with increasing osmotic pressure, i.e., for different concentrations of polyethylene glycol (PEG).
We use coarse grained molecular dynamics simulations to investigate diffusion properties of sheared lipid membranes with embedded transmembrane proteins. In membranes without proteins, we find normal in-plane diffusion of lipids in all flow conditions. Protein embedded membranes behave quite differently: by imposing a simple shear flow and sliding the monolayers of the membrane over each other, the motion of protein clusters becomes strongly superdiffusive in the shear direction. In such a circumstance, subdiffusion regime is predominant perpendicular to the flow. We show that superdiffusion is a result of accelerated chaotic motions of protein--lipid complexes within the membrane voids, which are generated by hydrophobic mismatch or the transport of lipids by proteins.
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