Cationic DMPC/DMTAP Lipid Bilayers: Molecular Dynamics Study

Cationic lipid membranes are known to form compact complexes with DNA and to be effective as gene delivery agents both in vitro and in vivo. Here we employ molecular dynamics simulations for a detailed atomistic study of lipid bilayers consisting of a mixture of cationic dimyristoyltrimethylammonium propane (DMTAP) and zwitterionic dimyristoylphosphatidylcholine (DMPC). Our main objective is to examine how the composition of the bilayers affects their structural and electrostatic properties in the liquid-crystalline phase. By varying the mole fraction of DMTAP, we have found that the area per lipid has a pronounced non-monotonic dependence on the DMTAP concentration, with a minimum around the point of equimolar mixture. We show that this behavior has an electrostatic origin and is driven by the interplay between positively charged TAP headgroups and the zwitterionic PC heads. This interplay leads to considerable re-orientation of PC headgroups for an increasing DMTAP concentration, and gives rise to major changes in the electrostatic properties of the lipid bilayer, including a significant increase of total dipole potential across the bilayer and prominent changes in the ordering of water in the vicinity of the membrane. Moreover, chloride counter-ions are bound mostly to PC nitrogens implying stronger screening of PC heads by Cl ions compared to TAP head groups. The implications of these findings are briefly discussed

Molecular Dynamics Study of Charged Dendrimers in Salt-Free Solution: Effect of Counterions

Polyamidoamine (PAMAM) dendrimers, being protonated under physiological conditions, represent a promising class of nonviral, nano-sized vectors for drug and gene delivery. We performed extensive molecular dynamics simulations of a generic model dendrimer in a salt-free solution with dendrimer's terminal beads positively charged. Solvent molecules as well as counterions were explicitly included as interacting beads. We find that the size of the charged dendrimer depends non-monotonically on the strength of electrostatic interactions demonstrating a maximum when the Bjerrum length equals the diameter of a bead. Many other structural and dynamic characteristics of charged dendrimers are also found to follow this pattern. We address such a behavior to the interplay between repulsive interactions of the charged terminal beads and their attractive interactions with oppositely charged counterions. The former favors swelling at small Bjerrum lengths and the latter promotes counterion condensation. Thus, counterions can have a dramatic effect on the structure and dynamics of charged dendrimers and, under certain conditions, cannot be treated implicitly

The Devil Is in the Details : What Do We Really Track in Single-Particle Tracking Experiments of Diffusion in Biological Membranes?

Single-particle tracking (SPT) is an experimental technique that allows one to follow the dynamics of individual molecules in biological membranes with unprecedented precision. Given the importance of lipid and membrane protein diffusion in the formation of nanoscale functional complexes, it is critical to understand what exactly is measured in SPT experiments. To clarify this issue, we employed nanoscale computer simulations designed to match SPT experiments that exploit streptavidin-functionalized Au nanoparticles (AuNPs). The results show that lipid labeling interferes critically with the diffusion process; thus, the diffusion measured in SPT is a far more complex process than what has been assumed. It turns out that the influence of AuNP-based labels on the dynamics of probe lipids includes not only the AuNP-induced viscous drag that is the more significant the larger the NP but, more importantly, also the effects related to the interactions of the streptavidin linker with membrane lipids. Due to these effects, the probe lipid moves in a concerted manner as a complex with the linker protein and numerous unlabeled lipids, which can slow down the motion of the probe by almost an order of magnitude. Furthermore, our simulations show that nonlinker streptavidin tetramers on the AuNP surface are able to interact with the membrane lipids, which could potentially lead to multivalent labeling of the NPs by the probe lipids. Our results further demonstrate that in the submicrosecond time domain the motion of the probe lipid is uncorrelated with the motion of the AuNP, showing that there is a 1 mu s limit for the temporal resolution of the SPT technique. However, this limit for the temporal resolution depends on the nanoparticle size and increases rapidly with growing AuNPs. Overall, the results provide a molecular-scale framework to accurately interpret SPT data and to design protocols that minimize label-induced artifacts.Peer reviewe

Quantum transport on two-dimensional regular graphs

We study the quantum-mechanical transport on two-dimensional graphs by means of continuous-time quantum walks and analyse the effect of different boundary conditions (BCs). For periodic BCs in both directions, i.e., for tori, the problem can be treated in a large measure analytically. Some of these results carry over to graphs which obey open boundary conditions (OBCs), such as cylinders or rectangles. Under OBCs the long time transition probabilities (LPs) also display asymmetries for certain graphs, as a function of their particular sizes. Interestingly, these effects do not show up in the marginal distributions, obtained by summing the LPs along one direction.Comment: 22 pages, 11 figure, acceted for publication in J.Phys.

Quiet Sun magnetic fields from simultaneous inversions of visible and infrared spectropolarimetric observations

We study the quiet Sun magnetic fields using spectropolarimetric observations of the infrared and visible Fe I lines at 6301.5, 6302.5, 15648 and 15653 A. Magnetic field strengths and filling factors are inferred by the simultaneous fit of the observed Stokes profiles under the MISMA hypothesis. The observations cover an intra-network region at the solar disk center. We analyze 2280 Stokes profiles whose polarization signals are above noise in the two spectral ranges, which correspond to 40% of the field of view. Most of these profiles can be reproduced only with a model atmosphere including 3 magnetic components with very different field strengths, which indicates the co-existence of kG and sub-kG fields in our 1.5" resolution elements. We measure an unsigned magnetic flux density of 9.6 G considering the full field of view. Half of the pixels present magnetic fields with mixed polarities in the resolution element. The fraction of mixed polarities increases as the polarization weakens. We compute the probability density function of finding each magnetic field strength. It has a significant contribution of kG field strengths, which concentrates most of the observed magnetic flux and energy. This kG contribution has a preferred magnetic polarity, while the polarity of the weak fields is balanced.Comment: 16 pages and 14 figure

IMPROVING THE DURABILITY OF THE DIES AND PRODUCT QUALITY IN THE PRODUCTION OF NICHROME STRIPS

Serious technological problems are encountered in the production of nichrome semifinished products of non-circular cross section (strips). In particular, nonuniform flow of metal in the width direction during flattening of the circular semifinished product in the rolls of the rolling mill causes the strip to assume a barrel shape [1]. The tool does not control the convexity of the small sides of the strip, so that it can vary in relation to the a number of process variables: the wear of the rolls; the size of the reduction being made; the character of the friction, etc. Thus, it is technically difficult to roll strips within the tolerance and keep the deviations in cross-sectional area along the strip to a minimum. Keeping the cross-sectional area constant is important for the reliable operation of nichrome heaters, since the metal overheats, is oxidized, becomes saturated with gases, and eventually loses the necessary service properties when current passes through parts of the heater with a smaller cross section, Thus, to ensure the long-term operation of such heaters, the strips which serve as the semifinished products must have stable physico-mechanical characteristics over their length. Such stability is assured by having the transverse dimensions of the strip be constant. This prerequisite is particularly important from the standpoint of maintaining a stable temperature regime in metallurgical resistance furnaces with nichrome heaters. In the technology that has traditionally been used, the nichrome semifinished products are made from sheet or wide stri