Computational models articles within Nature Communications

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  • Article
    | Open Access

    Phenotypically identical mammalian cells often display considerable variability in transcript levels of individual genes. Here the authors document how different genes propagate their expression levels in cell lineages and suggest a potential role of transcriptional memory for generating spatial patterns of gene expression.

    • Nicholas E. Phillips
    • , Aleksandra Mandic
    •  & David M. Suter

  • Article
    | Open Access

    In 2014 Guangzhou, China experienced its worse dengue epidemic on record. To determine the reasons for this the authors model historical data under combinations of four time-varying factors and find that past epidemics were limited by one or more unfavourable conditions, but the 2014 epidemic faced none of these restraints.

    • Rachel J. Oidtman
    • , Shengjie Lai
    •  & Hongjie Yu

  • Article
    | Open Access

    Model selection is a time-intensive step of molecular phylogenetic analysis. Here, Abadi, Azouri and colleagues show that all model selection criteria lead to similar inferences, and that for topology and ancestral sequence reconstruction, using the GTR+I+G model is as accurate.

    • Shiran Abadi
    • , Dana Azouri
    •  & Itay Mayrose

  • Article
    | Open Access

    Forecasting of infectious disease outbreaks can inform appropriate intervention measures, but whether fundamental limits to accurate prediction exist is unclear. Here, the authors use permutation entropy as a model independent measure of predictability to study limitations across a broad set of infectious diseases.

    • Samuel V. Scarpino
    •  & Giovanni Petri

  • Article
    | Open Access

    Integration of omics data remains a challenge. Here, the authors introduce iCell, a framework to integrate tissue-specific protein–protein interaction, co-expression and genetic interaction data, enabling identification of the most rewired genes in cancer, unidentifiable in individual data layers.

    • Noël Malod-Dognin
    • , Julia Petschnigg
    •  & Nataša Pržulj

  • Article
    | Open Access

    Seasonal malaria chemoprevention provides substantial benefit for young children, but resistance to used drugs will likely develop. Here, Chotsiri et al. evaluate the use of dihydroartemisinin-piperaquine as a regimen in 179 children, and population-based simulations suggest that small children would benefit from a higher and extended dosage.

    • Palang Chotsiri
    • , Issaka Zongo
    •  & Joel Tarning

  • Article
    | Open Access

    Single-cell RNA sequencing is a powerful method to study gene expression, but noise in the data can obstruct analysis. Here the authors develop a denoising method based on a deep count autoencoder network that scales linearly with the number of cells, and therefore is compatible with large data sets.

    • Gökcen Eraslan
    • , Lukas M. Simon
    •  & Fabian J. Theis

  • Article
    | Open Access

    Many organs develop through branching morphogenesis, but whether the underlying mechanisms are shared is unknown. Here, the authors show that a ligand-receptor based Turing mechanisms, similar to that observed in lung development, likely underlies branching morphogenesis of the kidney.

    • Denis Menshykau
    • , Odyssé Michos
    •  & Dagmar Iber

  • Article
    | Open Access

    Memories formed around the same time are linked together by a shared temporal context. Here, the authors show that the ability to selectively retrieve distinct episodic memories formed close together in time is related to how quickly neural representations of temporal context change over time during encoding.

    • Mostafa M. El-Kalliny
    • , John H. Wittig Jr
    •  & Kareem A. Zaghloul

  • Article
    | Open Access

    In considering cross-feeding among microbes within communities, it is typically assumed that metabolic secretions are costly to produce. However, Pacheco et al. use metabolic models to show that ‘costless’ secretions could be common in some environments and important for structuring interactions among microbes.

    • Alan R. Pacheco
    • , Mauricio Moel
    •  & Daniel Segrè

  • Article
    | Open Access

    Flaviviruses have emerged or re-emerged in several regions, but factors underlying emergence are incompletely understood. Here, Pandit et al. identify potential sylvatic reservoirs of flaviviruses and, in combination with vector distribution data, predict regions of global vulnerability.

    • Pranav S. Pandit
    • , Megan M. Doyle
    •  & Christine K. Johnson

  • Article
    | Open Access

    Robust surveillance methods are needed for trachoma control and recrudescence monitoring, but existing methods have limitations. Here, Pinsent et al. analyse data from nine trachoma-endemic populations and provide operational thresholds for interpretation of serological data in low transmission and post-elimination settings.

    • Amy Pinsent
    • , Anthony W. Solomon
    •  & Michael. T. White

  • Article
    | Open Access

    The GTPase dynamin catalyzes membrane fission but activity of the dynamin-related ATPase EHD1 is unknown. Here, using in vitro reconstitution assays and molecular dynamics simulations, the authors report that EHD1 hydrolyzes ATP to remodel, causing fission of membrane tubes and that this is necessary for endocytic recycling.

    • Raunaq Deo
    • , Manish S. Kushwah
    •  & Thomas J. Pucadyil

  • Article
    | Open Access

    It is now possible to predict what a chemical smells like based on its chemical structure, however to date, this has only been done for a small number of odor descriptors. Here, using natural-language semantic representations, the authors demonstrate prediction of a much wider range of descriptors.

    • E. Darío Gutiérrez
    • , Amit Dhurandhar
    •  & Guillermo A. Cecchi

  • Article
    | Open Access

    HIV infected cells persist for decades in patients under ART, but the mechanisms responsible remain unclear. Here, Reeves et al. use modeling approaches adapted from ecology to show that cellular proliferation, rather than viral replication, generates a majority of infected cells during ART.

    • Daniel B. Reeves
    • , Elizabeth R. Duke
    •  & Joshua T. Schiffer

  • Article
    | Open Access

    Epithelial folding has mainly been linked to forces acting in the apical actomyosin network of cells. Here, the authors show using live imaging that two distinct mechanisms, changes in basal surface tension and changes in lateral surface tension, drive the formation of two folds in the Drosophila wing disc.

    • Liyuan Sui
    • , Silvanus Alt
    •  & Christian Dahmann

  • Article
    | Open Access

    Integrated analyses of multiple large-scale screenings can be complicated by batch effects and technical artefacts. McFarland et al. introduce DEMETER2, a hierarchical model coupled with model-based normalization, which allows the assessment of differential dependencies across genes and cell lines.

    • James M. McFarland
    • , Zandra V. Ho
    •  & Aviad Tsherniak

  • Article
    | Open Access

    The decision when to stop an intervention is a critical component of parasite elimination programmes, but reliance on surveillance data alone can be inaccurate. Here, Michael et al. combine parasite transmission model predictions with disease survey data to more reliably determine when interventions can be stopped.

    • Edwin Michael
    • , Morgan E. Smith
    •  & Frank O. Richards

  • Article
    | Open Access

    How heterogeneities arise in stem cell populations remains unclear. Here, Glen et al. find that in ESC colonies cell cycle asynchronies modulate gap junctions, causing variation in intracellular signalling molecule diffusion between cells, and ultimately in spatial heterogeneity in differentiation.

    • Chad M. Glen
    • , Todd C. McDevitt
    •  & Melissa L. Kemp

  • Article
    | Open Access

    Generation and iterative optimization of designed enzymes can provide valuable insights for a more efficient catalysis. Here the authors have followed the iterative improvement of a designed Kemp eliminase and show that remote point mutations could remodel the designed active site via substantial conformational reorganization.

    • Nan-Sook Hong
    • , Dušan Petrović
    •  & Colin J. Jackson

  • Article
    | Open Access

    Inference and representation of differentiation trajectories from single cell RNA-seq data remains a challenge. Here, the authors offer a visualization approach that captures both continuous differentiation trajectories and discrete clusters representing metastable states along the trajectories.

    • Fabrizio Costa
    • , Dominic Grün
    •  & Rolf Backofen

  • Article
    | Open Access

    AGO-PAR-CLIP is widely used for high-throughput miRNA target characterization. Here, the authors show that the previously neglected non-T-to-C clusters denote functional miRNA binding events, and develop microCLIP, a super learning framework that accurately detects miRNA interactions.

    • Maria D. Paraskevopoulou
    • , Dimitra Karagkouni
    •  & Artemis G. Hatzigeorgiou

  • Article
    | Open Access

    How reproducible evolutionary processes are remains an important question in evolutionary biology. Here, the authors compile a compendium of more than 15,000 mutation events for Escherichia coli under 178 distinct environmental settings, and develop an ensemble of predictors to predict evolution at a gene level.

    • Xiaokang Wang
    • , Violeta Zorraquino
    •  & Ilias Tagkopoulos

  • Article
    | Open Access

    While drugs can interact in both target and off-target cell types, more favorable interaction in the target cell may nevertheless allow for a therapeutic window. Here, the authors show, using two yeast species as a model, that differential drug interactions indeed adjust the selective window.

    • Zohar B. Weinstein
    • , Nurdan Kuru
    •  & Murat Cokol

  • Article
    | Open Access

    Technical noise in experiments is unavoidable, but it introduces inaccuracies into the biological networks we infer from the data. Here, the authors introduce a diffusion-based method for denoising undirected, weighted networks, and show that it improves the performances of downstream analyses.

    • Bo Wang
    • , Armin Pourshafeie
    •  & Jure Leskovec

  • Article
    | Open Access

    Cell arrangement in the plane of epithelia is well studied, but its three-dimensional packing is largely unknown. Here the authors model curved epithelia and predict that cells adopt a geometrical shape they call “scutoid”, resulting in different apical and basal neighbours, and confirm the presence of scutoids in curved tissues.

    • Pedro Gómez-Gálvez
    • , Pablo Vicente-Munuera
    •  & Luis M. Escudero

  • Article
    | Open Access

    Community detection allows one to decompose a network into its building blocks. While communities can be identified with a variety of methods, their relative importance can’t be easily derived. Here the authors introduce an algorithm to identify modules which are most promising for further analysis.

    • Marinka Zitnik
    • , Rok Sosič
    •  & Jure Leskovec

  • Article
    | Open Access

    MicroRNAs (miRNAs) are important post-transcriptional regulators of gene expression but many quantitative aspects of miRNA biology remain to be elucidated. Based on a library of miRNA sensors, the authors quantify miRNA regulation at single cell level and develop a model to predict miRNA target interactions.

    • Jeremy J. Gam
    • , Jonathan Babb
    •  & Ron Weiss

  • Article
    | Open Access

    How transcription factors find their targets in vivo is still poorly understood. Here the authors use molecular dynamics simulations to investigate how transcription factors diffuse on chromatin, providing a theoretical framework for understanding the key role of genome conformation in this process.

    • Ruggero Cortini
    •  & Guillaume J. Filion

  • Article
    | Open Access

    Main-chain tracing remains a time-consuming task for medium resolution cryo-EM maps. Here the authors describe MAINMAST, a computational approach for building main-chain structure models of proteins from EM maps of 4-5 Å resolution that builds main-chain models of the protein by tracing local dense points in the density distribution.

    • Genki Terashi
    •  & Daisuke Kihara

  • Article
    | Open Access

    Many genes of functional and clinical significance are highly polymorphic and experience structural alterations. Here, Numanagić et al. develop Aldy, a computational tool for resolving the copy number and the sequence content of each copy of a gene by analyzing whole or targeted genome sequencing data.

    • Ibrahim Numanagić
    • , Salem Malikić
    •  & S. Cenk Sahinalp

  • Article
    | Open Access

    Despite its popularity for measuring the spatial organization of mammalian genomes, the resolution of most Hi-C datasets is coarse due to sequencing cost. Here, Zhang et al. develop HiCPlus, a computational approach based on deep convolutional neural network, to infer high-resolution Hi-C interaction matrices from low-resolution Hi-C data.

    • Yan Zhang
    • , Lin An
    •  & Feng Yue

  • Article
    | Open Access

    It is not known whether the shape of a cell can regulate cellular phenotype independently. Here, the authors show that culturing kidney podocytes or smooth muscle cells on 3-D biomimetic surfaces results in phenotypic changes and that cell shape is sensed by integrin β3 in a tension-independent manner.

    • Amit Ron
    • , Evren U. Azeloglu
    •  & Ravi Iyengar

  • Article
    | Open Access

    Tip-growing cells can find their growing path toward the source of attractive signals. Here, using experimental data and mathematical modeling, Luo et al. demonstrate that tip-localized exocytosis can integrate guidance cues with Rho GTPase signaling to control cell wall mechanics and direct tip growth in Arabidopsis pollen tubes.

    • Nan Luo
    • , An Yan
    •  & Zhenbiao Yang

  • Article
    | Open Access

    The NMR chemical shifts of a substance in urine strongly depend on the composition of the mixture itself, and this makes automatic assignment for quantification very difficult. Here the authors show the chemical shifts of signals and the concentration of NMR-invisible inorganic ions in urine, are predictable.

    • Panteleimon G. Takis
    • , Hartmut Schäfer
    •  & Claudio Luchinat

  • Article
    | Open Access

    Artemether lumefantrine is widely used for the treatment of uncomplicated malaria. The impact of imperfect patient adherence to the six-dose regimen is hard to assess. Using adherence data for unsupervised patients, the authors model how suboptimal adherence affects treatment outcomes.

    • Joseph D. Challenger
    • , Katia Bruxvoort
    •  & Lucy C. Okell

  • Article
    | Open Access

    Microbes live in communities and exchange metabolites, but the resulting dynamics are poorly understood. Here, the authors study the interplay between metabolite production strategies and population dynamics, and find that complex and unexpected dynamics emerge even in simple microbial economies.

    • Yoav Kallus
    • , John H. Miller
    •  & Eric Libby

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