Concise theory of chiral lipid membranes

A theory of chiral lipid membranes is proposed on the basis of a concise free energy density which includes the contributions of the bending and the surface tension of membranes, as well as the chirality and orientational variation of tilting molecules. This theory is consistent with the previous experiments [J.M. Schnur \textit{et al.}, Science \textbf{264}, 945 (1994); M.S. Spector \textit{et al.}, Langmuir \textbf{14}, 3493 (1998); Y. Zhao, \textit{et al.}, Proc. Natl. Acad. Sci. USA \textbf{102}, 7438 (2005)] on self-assembled chiral lipid membranes of DC$_{8,9}$PC. A torus with the ratio between its two generated radii larger than $\sqrt{2}$ is predicted from the Euler-Lagrange equations. It is found that tubules with helically modulated tilting state are not admitted by the Euler-Lagrange equations, and that they are less energetically favorable than helical ripples in tubules. The pitch angles of helical ripples are theoretically estimated to be about 0$^\circ$ and 35$^\circ$, which are close to the most frequent values 5$^\circ$ and 28$^\circ$ observed in the experiment [N. Mahajan \textit{et al.}, Langmuir \textbf{22}, 1973 (2006)]. Additionally, the present theory can explain twisted ribbons of achiral cationic amphiphiles interacting with chiral tartrate counterions. The ratio between the width and pitch of twisted ribbons is predicted to be proportional to the relative concentration difference of left- and right-handed enantiomers in the low relative concentration difference region, which is in good agreement with the experiment [R. Oda \textit{et al.}, Nature (London) \textbf{399}, 566 (1999)].Comment: 14 pages, 7 figure

Real-Time Decision Fusion for Multimodal Neural Prosthetic Devices

The field of neural prosthetics aims to develop prosthetic limbs with a brain-computer interface (BCI) through which neural activity is decoded into movements. A natural extension of current research is the incorporation of neural activity from multiple modalities to more accurately estimate the user's intent. The challenge remains how to appropriately combine this information in real-time for a neural prosthetic device., i.e., fusing predictions from several single-modality decoders to produce a more accurate device state estimate. We examine two algorithms for continuous variable decision fusion: the Kalman filter and artificial neural networks (ANNs). Using simulated cortical neural spike signals, we implemented several successful individual neural decoding algorithms, and tested the capabilities of each fusion method in the context of decoding 2-dimensional endpoint trajectories of a neural prosthetic arm. Extensively testing these methods on random trajectories, we find that on average both the Kalman filter and ANNs successfully fuse the individual decoder estimates to produce more accurate predictions.Our results reveal that a fusion-based approach has the potential to improve prediction accuracy over individual decoders of varying quality, and we hope that this work will encourage multimodal neural prosthetics experiments in the future

Theory of Cylindrical Tubules and Helical Ribbons of Chiral Lipid Membranes

We present a general theory for the equilibrium structure of cylindrical tubules and helical ribbons of chiral lipid membranes. This theory is based on a continuum elastic free energy that permits variations in the direction of molecular tilt and in the curvature of the membrane. The theory shows that the formation of tubules and helical ribbons is driven by the chirality of the membrane. Tubules have a first-order transition from a uniform state to a helically modulated state, with periodic stripes in the tilt direction and ripples in the curvature. Helical ribbons can be stable structures, or they can be unstable intermediate states in the formation of tubules.Comment: 43 pages, including 12 postscript figures, uses REVTeX 3.0 and epsf.st

Theory of Chiral Order in Random Copolymers

Recent experiments have found that polyisocyanates composed of a mixture of opposite enantiomers follow a chiral ``majority rule:'' the chiral order of the copolymer, measured by optical activity, is dominated by whichever enantiomer is in the majority. We explain this majority rule theoretically by mapping the random copolymer onto the random-field Ising model. Using this model, we predict the chiral order as a function of enantiomer concentration, in quantitative agreement with the experiments, and show how the sharpness of the majority-rule curve can be controlled.Comment: 13 pages, including 4 postscript figures, uses REVTeX 3.0 and epsf.st

Early development and tuning of a global coupled cloud resolving model, and its fast response to increasing CO2

Since the dawn of functioning numerical dynamical atmosphere- and ocean models, their resolution has steadily increased, fed by an exponential growth in computational capabilities. However, because resolution of models is at all times limited by computational power a number of mostly small-scale or micro-scale processes have to be parameterised. Particularly those of atmospheric moist convection and ocean eddies are problematic when scientists seek to interpret output from model experiments. Here we present the first coupled ocean-atmosphere model experiments with sufficient resolution to dispose of moist convection and ocean eddy parameterisations. We describe the early development and discuss the challenges associated with conducting the simulations with a focus on tuning the global mean radiation balance in order to limit drifts. A four-month experiment with quadrupled CO2 is then compared with a ten-member ensemble of low-resolution simulations using MPI-ESM1.2-LR. We find broad similarities of the response, albeit with a more diversified spatial pattern with both stronger and weaker regional warming, as well as a sharpening of precipitation in the inter tropical convergence zone. These early results demonstrate that it is already now possible to learn from such coupled model experiments, even if short by nature

Order and Frustration in Chiral Liquid Crystals

This paper reviews the complex ordered structures induced by chirality in liquid crystals. In general, chirality favors a twist in the orientation of liquid-crystal molecules. In some cases, as in the cholesteric phase, this favored twist can be achieved without any defects. More often, the favored twist competes with applied electric or magnetic fields or with geometric constraints, leading to frustration. In response to this frustration, the system develops ordered structures with periodic arrays of defects. The simplest example of such a structure is the lattice of domains and domain walls in a cholesteric phase under a magnetic field. More complex examples include defect structures formed in two-dimensional films of chiral liquid crystals. The same considerations of chirality and defects apply to three-dimensional structures, such as the twist-grain-boundary and moire phases.Comment: 39 pages, RevTeX, 14 included eps figure

The ICON-A model for direct QBO simulations on GPUs (version icon-cscs:baf28a514)

Classical numerical models for the global atmosphere, as used for numerical weather forecasting or climate research, have been developed for conventional central processing unit (CPU) architectures. This hinders the employment of such models on current top-performing supercomputers, which achieve their computing power with hybrid architectures, mostly using graphics processing units (GPUs). Thus also scientific applications of such models are restricted to the lesser computer power of CPUs. Here we present the development of a GPU-enabled version of the ICON atmosphere model (ICON-A), motivated by a research project on the quasi-biennial oscillation (QBO), a global-scale wind oscillation in the equatorial stratosphere that depends on a broad spectrum of atmospheric waves, which originates from tropical deep convection. Resolving the relevant scales, from a few kilometers to the size of the globe, is a formidable computational problem, which can only be realized now on top-performing supercomputers. This motivated porting ICON-A, in the specific configuration needed for the research project, in a first step to the GPU architecture of the Piz Daint computer at the Swiss National Supercomputing Centre and in a second step to the JUWELS Booster computer at the Forschungszentrum Jülich. On Piz Daint, the ported code achieves a single-node GPU vs. CPU speedup factor of 6.4 and allows for global experiments at a horizontal resolution of 5 km on 1024 computing nodes with 1 GPU per node with a turnover of 48 simulated days per day. On JUWELS Booster, the more modern hardware in combination with an upgraded code base allows for simulations at the same resolution on 128 computing nodes with 4 GPUs per node and a turnover of 133 simulated days per day. Additionally, the code still remains functional on CPUs, as is demonstrated by additional experiments on the Levante compute system at the German Climate Computing Center. While the application shows good weak scaling over the tested 16-fold increase in grid size and node count, making also higher resolved global simulations possible, the strong scaling on GPUs is relatively poor, which limits the options to increase turnover with more nodes. Initial experiments demonstrate that the ICON-A model can simulate downward-propagating QBO jets, which are driven by wave–mean flow interaction

A Tethered Bilayer Assembled on Top of Immobilized Calmodulin to Mimic Cellular Compartmentalization

International audienceBACKGROUND: Biomimetic membrane models tethered on solid supports are important tools for membrane protein biochemistry and biotechnology. The supported membrane systems described up to now are composed of a lipid bilayer tethered or not to a surface separating two compartments: a "trans" side, one to a few nanometer thick, located between the supporting surface and the membrane; and a "cis" side, above the synthetic membrane, exposed to the bulk medium. We describe here a novel biomimetic design composed of a tethered bilayer membrane that is assembled over a surface derivatized with a specific intracellular protein marker. This multilayered biomimetic assembly exhibits the fundamental characteristics of an authentic biological membrane in creating a continuous yet fluid phospholipidic barrier between two distinct compartments: a "cis" side corresponding to the extracellular milieu and a "trans" side marked by a key cytosolic signaling protein, calmodulin. METHODOLOGY/PRINCIPAL FINDINGS: We established and validated the experimental conditions to construct a multilayered structure consisting in a planar tethered bilayer assembled over a surface derivatized with calmodulin. We demonstrated the following: (i) the grafted calmodulin molecules (in trans side) were fully functional in binding and activating a calmodulin-dependent enzyme, the adenylate cyclase from Bordetella pertussis; and (ii) the assembled bilayer formed a continuous, protein-impermeable boundary that fully separated the underlying calmodulin (trans side) from the above medium (cis side). CONCLUSIONS: The simplicity and robustness of the tethered bilayer structure described here should facilitate the elaboration of biomimetic membrane models incorporating membrane embedded proteins and key cytoplasmic constituents. Such biomimetic structures will also be an attractive tool to study translocation across biological membranes of proteins or other macromolecules