Search

We introduce a novel lattice-gas cellular automaton (LGCA) for compressible vectorial active matter with polar and nematic velocity alignment. Interactions are, by construction, zero-range. For polar alignment, we show the system undergoes a phase transition that promotes aggregation with strong resemblance to the classic zero-range process. We find that above a critical point, the states of a macroscopic fraction of the particles in the system coalesce into the same state, sharing the same position and momentum (polar condensate). For nematic alignment, the system also exhibits condensation, but there exist fundamental differences: a macroscopic fraction of the particles in the system collapses into a filament, where particles possess only two possible momenta. Furthermore, we derive hydrodynamic equations for the active LGCA model to understand the phase transitions and condensation that undergoes the system. We also show that generically the discrete lattice symmetries -- e.g. of a square or hexagonal lattice -- affect drastically the emergent large-scale properties of on-lattice active systems. The study puts in evidence that aligning active matter on the lattice displays new behavior, including phase transitions to states that share similarities to condensation models.

Approximate Bayesian Computation (ABC) is a widely applicable and popular approach to estimating unknown parameters of mechanistic models. As ABC analyses are computationally expensive, parallelization on high-performance infrastructure is often necessary. However, the existing parallelization strategies leave resources unused at times and thus do not optimally leverage them yet. We present look-ahead scheduling, a wall-time minimizing parallelization strategy for ABC Sequential Monte Carlo algorithms, which utilizes all available resources at practically all times by proactive sampling for prospective tasks. Our strategy can be integrated in e.g. adaptive distance function and summary statistic selection schemes, which is essential in practice. Evaluation of the strategy on different problems and numbers of parallel cores reveals speed-ups of typically 10-20% and up to 50% compared to the best established approach. Thus, the proposed strategy allows to substantially improve the cost and run-time efficiency of ABC methods on high-performance infrastructure.

Computational models have great potential to accelerate bioscience, bioengineering, and medicine. However, it remains challenging to reproduce and reuse simulations, in part, because the numerous formats and methods for simulating various subsystems and scales remain siloed by different software tools. For example, each tool must be executed through a distinct interface. To help investigators find and use simulation tools, we developed BioSimulators (https://biosimulators.org), a central registry of the capabilities of simulation tools and consistent Python, command-line, and containerized interfaces to each version of each tool. The foundation of BioSimulators is standards, such as CellML, SBML, SED-ML, and the COMBINE archive format, and validation tools for simulation projects and simulation tools that ensure these standards are used consistently. To help modelers find tools for particular projects, we have also used the registry to develop recommendation services. We anticipate that BioSimulators will help modelers exchange, reproduce, and combine simulations., Comment: 6 pages, 2 figures

Bile, the central metabolic product of the liver, is secreted by hepatocytes into bile canaliculi (BC), tubular subcellular structures of 0.5-2 $\mu$m diameter which are formed by the apical membranes of juxtaposed hepatocytes. BC interconnect to build a highly ramified 3D network that collects and transports bile towards larger interlobular bile ducts (IBD). The transport mechanism of bile is of fundamental interest and the current text-book model of "osmotic canalicular bile flow", i.e. enforced by osmotic water influx, has recently been quantitatively verified based on flux measurements and BC contractility (Meyer et al., 2017) but challenged in the article entitled "Intravital dynamic and correlative imaging reveals diffusion-dominated canalicular and flow-augmented ductular bile flux" (Vartak et al., 2020). We feel compelled to share a series of arguments that question the key conclusions of this study (Vartak et al., 2020), particularly because it risks to be misinterpreted and misleading for the field in view of potential clinical applications. We summarized the arguments in the following 8 points., Comment: 8 pages, 4 figures

Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes an essential research product in itself. Research software must be sustainable in order to understand, replicate, reproduce, and build upon existing research or conduct new research effectively. In other words, software must be available, discoverable, usable, and adaptable to new needs, both now and in the future. Research software therefore requires an environment that supports sustainability. Hence, a change is needed in the way research software development and maintenance are currently motivated, incentivized, funded, structurally and infrastructurally supported, and legally treated. Failing to do so will threaten the quality and validity of research. In this paper, we identify challenges for research software sustainability in Germany and beyond, in terms of motivation, selection, research software engineering personnel, funding, infrastructure, and legal aspects. Besides researchers, we specifically address political and academic decision-makers to increase awareness of the importance and needs of sustainable research software practices. In particular, we recommend strategies and measures to create an environment for sustainable research software, with the ultimate goal to ensure that software-driven research is valid, reproducible and sustainable, and that software is recognized as a first class citizen in research. This paper is the outcome of two workshops run in Germany in 2019, at deRSE19 - the first International Conference of Research Software Engineers in Germany - and a dedicated DFG-supported follow-up workshop in Berlin., Comment: Official position paper 001 of de-RSE e.V. - Society for Research Software (https://de-rse.org) --- 16 pages, 1 figure + 1 page supplementary material, 4 figures --- Submitted to the F1000 Research Science Policy Research Gateway on 2020-04-03

How epithelial cells coordinate their polarity to form functional tissues is an open question in cell biology. Here, we characterize a unique type of polarity found in liver tissue, nematic cell polarity, which is different from vectorial cell polarity in simple, sheet-like epithelia. We propose a conceptual and algorithmic framework to characterize complex patterns of polarity proteins on the surface of a cell in terms of a multipole expansion. To rigorously quantify previously observed tissue-level patterns of nematic cell polarity (Morales-Navarette et al., eLife 8:e44860, 2019), we introduce the concept of co-orientational order parameters, which generalize the known biaxial order parameters of the theory of liquid crystals. Applying these concepts to three-dimensional reconstructions of single cells from high-resolution imaging data of mouse liver tissue, we show that the axes of nematic cell polarity of hepatocytes exhibit local coordination and are aligned with the biaxially anisotropic sinusoidal network for blood transport. Our study characterizes liver tissue as a biological example of a biaxial liquid crystal. The general methodology developed here could be applied to other tissues or in-vitro organoids., Comment: 27 pages, 9 color figures

The polarisation of cells and tissues is fundamental for tissue morphogenesis during biological development and regeneration. A deeper understanding of biological polarity pattern formation can be gained from the consideration of pattern reorganisation in response to an opposing instructive cue, which we here consider by example of experimentally inducible body axis inversions in planarian flatworms. Our dynamically diluted alignment model represents three processes: entrainment of cell polarity by a global signal, local cell-cell coupling aligning polarity among neighbours and cell turnover inserting initially unpolarised cells. We show that a persistent global orienting signal determines the final mean polarity orientation in this stochastic model. Combining numerical and analytical approaches, we find that neighbour coupling retards polarity pattern reorganisation, whereas cell turnover accelerates it. We derive a formula for an effective neighbour coupling strength integrating both effects and find that the time of polarity reorganisation depends linearly on this effective parameter and no abrupt transitions are observed. This allows to determine neighbour coupling strengths from experimental observations. Our model is related to a dynamic $8$-Potts model with annealed site-dilution and makes testable predictions regarding the polarisation of dynamic systems, such as the planarian epithelium., Comment: Preprint as prior to first submission to Journal of the Royal Society Interface. 25 pages, 6 figures, plus supplement (18 pages, contains 1 table and 7 figures). A supplementary movie is available from https://dx.doi.org/10.6084/m9.figshare.c3887818

Endocytosis underlies many cellular functions including signaling and nutrient uptake. The endocytosed cargo gets redistributed across a dynamic network of endosomes undergoing fusion and fission. Here, a theoretical approach is reviewed which can explain how the microscopic properties of endosome interactions cause the emergent macroscopic properties of cargo trafficking in the endosomal network. Predictions by the theory have been tested experimentally and include the inference of dependencies and parameter values of the microscopic processes. This theory could also be used to infer mechanisms of signal-trafficking crosstalk. It is applicable to in vivo systems since fixed samples at few time points suffice as input data., Comment: review, 11 pages, 3 figures

Life and language are discrete combinatorial systems (DCSs) in which the basic building blocks are finite sets of elementary units: nucleotides or codons in a DNA sequence and letters or words in a language. Different combinations of these finite units give rise to potentially infinite numbers of genes or sentences. This type of DCS can be represented as an Alphabetic Bipartite Network ($\alpha$-BiN) where there are two kinds of nodes, one type represents the elementary units while the other type represents their combinations. There is an edge between a node corresponding to an elementary unit $u$ and a node corresponding to a particular combination $v$ if $u$ is present in $v$. Naturally, the partition consisting of the nodes representing elementary units is fixed, while the other partition is allowed to grow unboundedly. Here, we extend recently analytical findings for $\alpha$-BiNs derived in [Peruani et al., Europhys. Lett. 79, 28001 (2007)] and empirically investigate two real world systems: the codon-gene network and the phoneme-language network. The evolution equations for $\alpha$-BiNs under different growth rules are derived, and the corresponding degree distributions computed. It is shown that asymptotically the degree distribution of $\alpha$-BiNs can be described as a family of beta distributions. The one-mode projections of the theoretical as well as the real world $\alpha$-BiNs are also studied. We propose a comparison of the real world degree distributions and our theoretical predictions as a means for inferring the mechanisms underlying the growth of real world systems.

Anaerobic glycolysis in yeast perturbed by the reduction of xenobiotic ketones is studied numerically in two models which possess the same topology but different levels of complexity. By comparing both models' predictions for concentrations and fluxes as well as steady or oscillatory temporal behavior we answer the question what phenomena require what kind of minimum model abstraction. While mean concentrations and fluxes are predicted in agreement by both models we observe different domains of oscillatory behavior in parameter space. Generic properties of the glycolytic response to ketones are discussed.

Spiral and antispiral waves are studied numerically in two examples of oscillatory reaction-diffusion media and analytically in the corresponding complex Ginzburg-Landau equation (CGLE). We argue that both these structures are sources of waves in oscillatory media, which are distinguished only by the sign of the phase velocity of the emitted waves. Using known analytical results in the CGLE, we obtain a criterion for the CGLE coefficients that predicts whether antispirals or spirals will occur in the corresponding reaction-diffusion systems. We apply this criterion to the FitzHugh-Nagumo and Brusselator models by deriving the CGLE near the Hopf bifurcations of the respective equations. Numerical simulations of the full reaction-diffusion equations confirm the validity of our simple criterion near the onset of oscillations. They also reveal that antispirals often occur near the onset and turn into spirals further away from it. The transition from antispirals to spirals is characterized by a divergence in the wavelength. A tentative interpretaion of recent experimental observations of antispiral waves in the Belousov-Zhabotinsky reaction in a microemulsion is given., Comment: 10 pages, 8 figures, submitted to J. Phys. Chem. B on Feb. 20, 2004. A short account of the spiral-antispiral criterion has been given in PRL (see http://link.aps.org/abstract/PRL/v92/e089801)

We study a recent model for calcium signal transduction. This model displays spiking, bursting and chaotic oscillations in accordance with experimental results. We calculate bifurcation diagrams and study the bursting behaviour in detail. This behaviour is classified according to the dynamics of separated slow and fast subsystems. It is shown to be of the Fold-Hopf type, a type which was previously only described in the context of neuronal systems, but not in the context of signal transduction in the cell., Comment: 13 pages, 5 figures

Nonlinear waves emitted from a moving source are studied. A meandering spiral in a reaction-diffusion medium provides an example, where waves originate from a source exhibiting a back-and-forth movement in radial direction. The periodic motion of the source induces a Doppler effect that causes a modulation in wavelength and amplitude of the waves (``superspiral''). Using the complex Ginzburg-Landau equation, we show that waves subject to a convective Eckhaus instability can exhibit monotonous growth or decay as well as saturation of these modulations away from the source depending on the perturbation frequency. Our findings allow a consistent interpretation of recent experimental observations concerning superspirals and their decay to spatio-temporal chaos., Comment: 4 pages, 4 figures

We study a model for a thin liquid film dewetting from a periodic heterogeneous substrate (template). The amplitude and periodicity of a striped template heterogeneity necessary to obtain a stable periodic stripe pattern, i.e. pinning, are computed. This requires a stabilization of the longitudinal and transversal modes driving the typical coarsening dynamics during dewetting of a thin film on a homogeneous substrate. If the heterogeneity has a larger spatial period than the critical dewetting mode, weak heterogeneities are sufficient for pinning. A large region of coexistence between coarsening dynamics and pinning is found., Comment: 4 pages, 4 figures

We analyze the Eckhaus instability of plane waves in the one-dimensional complex Ginzburg-Landau equation (CGLE) and describe the nonlinear effects arising in the Eckhaus unstable regime. Modulated amplitude waves (MAWs) are quasi-periodic solutions of the CGLE that emerge near the Eckhaus instability of plane waves and cease to exist due to saddle-node bifurcations (SN). These MAWs can be characterized by their average phase gradient $\nu$ and by the spatial period P of the periodic amplitude modulation. A numerical bifurcation analysis reveals the existence and stability properties of MAWs with arbitrary $\nu$ and P. MAWs are found to be stable for large enough $\nu$ and intermediate values of P. For different parameter values they are unstable to splitting and attractive interaction between subsequent extrema of the amplitude. Defects form from perturbed plane waves for parameter values above the SN of the corresponding MAWs. The break-down of phase chaos with average phase gradient $\nu$ > 0 (``wound-up phase chaos'') is thus related to these SNs. A lower bound for the break-down of wound-up phase chaos is given by the necessary presence of SNs and an upper bound by the absence of the splitting instability of MAWs., Comment: 24 pages, 14 figures

The transition from phase chaos to defect chaos in the complex Ginzburg-Landau equation (CGLE) is related to saddle-node bifurcations of modulated amplitude waves (MAWs). First, the spatial period P of MAWs is shown to be limited by a maximum P_SN which depends on the CGLE coefficients; MAW-like structures with period larger than P_SN evolve to defects. Second, slowly evolving near-MAWs with average phase gradients $\nu \approx 0$ and various periods occur naturally in phase chaotic states of the CGLE. As a measure for these periods, we study the distributions of spacings p between neighboring peaks of the phase gradient. A systematic comparison of p and P_SN as a function of coefficients of the CGLE shows that defects are generated at locations where p becomes larger than P_SN. In other words, MAWs with period P_SN represent ``critical nuclei'' for the formation of defects in phase chaos and may trigger the transition to defect chaos. Since rare events where p becomes sufficiently large to lead to defect formation may only occur after a long transient, the coefficients where the transition to defect chaos seems to occur depend on system size and integration time. We conjecture that in the regime where the maximum period P_SN has diverged, phase chaos persists in the thermodynamic limit., Comment: 25 pages, 18 figures

The mechanism for transitions from phase to defect chaos in the one-dimensional complex Ginzburg-Landau equation (CGLE) is presented. We introduce and describe periodic coherent structures of the CGLE, called Modulated Amplitude Waves (MAWs). MAWs of various period P occur naturally in phase chaotic states. A bifurcation study of the MAWs reveals that for sufficiently large period P, pairs of MAWs cease to exist via a saddle-node bifurcation. For periods beyond this bifurcation, incoherent near-MAW structures occur which evolve toward defects. This leads to our main result: the transition from phase to defect chaos takes place when the periods of MAWs in phase chaos are driven beyond their saddle-node bifurcation., Comment: 4 pages, 5 figures minor changes in the text