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3,878 results for “Molecular data”
Data from: A worldwide molecular phylogeny provides new insight on cryptic diversity within the moonworts (Botrychium s. s., Ophioglossaceae)
The moonwort genus, Botrychium s. s., includes diploid and polyploid taxa that occur primarily in the northern hemisphere. Their evolutionary history, morphologically cryptic taxa and deep divergence of the family in the phylogeny of ferns has long fascinated pteridologists. Previous molecular studies did not include a complete taxonomic sampling of the taxa in the genus, nor multiple specimens from throughout the known geographical range of each taxon. Therefore, to investigate evolutionary relationships of the major clades of Botrychium s. s., we increased both taxonomic representativeness (multiple accessions per taxa), as well as phylogenetic resolution by including additional new chloroplast markers. To confirm identification and provide evidence from both maternal and paternal parentage of allopolyploids, we also included specimens that have been characterized by allozyme profiles determined by electrophoretic analysis of 20 nuclear enzyme loci for each taxon. We analyzed four chloroplast regions (matK intron, trnHGUG —psbA, andtrnLUAA —trnFGAA intergenic spacers, and rpL16 intron region) of 365 specimens fromAsia, Europe, North America, Oceania, and South America, sampling the geographical range of 34 of 35 accepted Botrychium s. s. taxa and thirteen putatively new taxa. We conducted a phylogenetic analysis of maternal lineages based on 2,385 aligned nucleotides using maximum likelihood and Bayesian inference to explore genetic diversity and phylogenetic relationships among taxa. We found strong support for themonophyly of three major clades: Lanceolatum, Lunaria, and Simplex-Campestre, and resolved 15 subclades. Our results suggest multiple origins for at least four polyploid taxa (B. boreale, B. michiganense, B. yaaxudakeit, and B. watertonense). The Simplex-Campestre clade had the largest number of species, despite having a similar total number of haplotypes as the Lunaria clade (62 and 59, respectively), which has the broadest worldwide distribution. In total, our new molecular phylogeny comprises 47 taxa, of which thirteen are discussed for possible taxonomic recognition.
Modeling of the bacterial molecular chaperone GroEL using 3D EM data and cnmultifit
<p>These scripts demonstrate the use of IMP, MODELLER and Chimera in the modeling of the bacterial molecular chaperone GroEL. First, MODELLER is used to generate structures for the individual components in the GroEL complex. Then, IMP is used to fit these components together into the electron microscopy density map of the entire complex.</p>
Data Release: A Domain Specific Language for Performance Portable Molecular Dynamics Algorithms
<p>The archive contains the supporting data for the results described in the paper titled "A Domain Specific Language for Performance Portable Molecular Dynamics Algorithms".</p> <p>For more information see either the individual README files or consult the project git repository:</p> <p>https://bitbucket.org/wrs20/ppmd</p> <p> </p> <p>Copyright W.R.Saunders 2017</p>
Replication Data for: Proton and molecular permeation through the basal plane of monolayer graphene oxide
<p>This dataset contains source data for main figures from "Proton and molecular permeation through the basal plane of monolayer graphene oxide, <i>Nature Communications, 2023</i>" Filenames of the .xlsx files correspond to the figure labels in the publication. Sheets within each file contain the plot information and the data plotted as curves and histograms in the main figures.</p>
Molecular Dynamics Simulations and associated data for: Mechanistic and evolutionary insights into isoform-specific 'supercharging' in DCLK family kinases
<p>Catalytic signaling outputs of protein kinases are dynamically regulated by an array of structural mechanisms, including allosteric interactions mediated by intrinsically disordered segments flanking the conserved catalytic domain. The Doublecortin Like Kinases (DCLKs) are a family of microtubule-associated proteins characterized by a flexible C-terminal autoregulatory 'tail' segment that varies in length across the various human DCLK isoforms. However, the mechanism whereby these isoform-specific variations contribute to unique modes of autoregulation is not well understood. Here, we employ a combination of statistical sequence analysis, molecular dynamics simulations and in vitro mutational analysis to define hallmarks of DCLK family evolutionary divergence, including analysis of splice variants within the DCLK1 sub-family, which arise through alternative codon usage and serve to 'supercharge' the inhibitory potential of the DCLK1 C-tail. We identify co-conserved motifs that readily distinguish DCLKs from all other Calcium Calmodulin Kinases (CAMKs), and a 'Swiss-army' assembly of distinct motifs that tether the C-terminal tail to conserved ATP and substrate-binding regions of the catalytic domain to generate a scaffold for auto-regulation through C-tail dynamics. Consistently, deletions and mutations that alter C-terminal tail length or interfere with co-conserved interactions within the catalytic domain alter intrinsic protein stability, nucleotide/inhibitor-binding, and catalytic activity, suggesting isoform-specific regulation of activity through alternative splicing. Our studies provide a detailed framework for investigating kinome–wide regulation of catalytic output through cis-regulatory events mediated by intrinsically disordered segments, opening new avenues for the design of mechanistically-divergent DCLK1 modulators, stabilizers or degraders.</p>
Data from: Homeostatic control of deep sleep and molecular correlates of sleep pressure in Drosophila
<p class="MsoNormal">Homeostatic control of sleep is typically addressed through mechanical stimulation-induced forced wakefulness and the measurement of subsequent increases in sleep. A major confound attends this approach: biological responses to deprivation may reflect a direct response to the mechanical insult rather than to the loss of sleep. Similar confounds accompany all forms of sleep deprivation and represent a major challenge to the field. Here we describe a new paradigm for sleep deprivation in <em>Drosophila</em> that fully accounts for sleep-independent effects. Our results reveal that deep sleep states are the primary target of homeostatic control and establish the presence of multi-cycle sleep rebound following deprivation. Furthermore, we establish that specific deprivation of deep sleep state results in state-specific homeostatic rebound. Finally, by accounting for the molecular effects of mechanical stimulation during deprivation experiments, we show that serotonin levels track sleep pressure in the fly's central brain. Our results illustrate the critical need to control for sleep-independent effects of deprivation when examining the molecular correlates of sleep pressure and call for a critical reassessment of work that has not accounted for such non-specific effects.</p>
Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
<p>Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems. These expensive periodic calculations can be circumvented by the usage of embedding methods in which for instance the periodic calculation is only performed at a lower-cost level and then monomer energies and dimer interactions are replaced by those of the higher-level method. Herein, we extend upon such a multimer embedding approach to enable energy corrections for trimer interactions and the calculation of harmonic vibrational properties up to the dimer level. We evaluate this approach for the X23 benchmark set of molecular crystals by approximating a periodic hybrid density functional (PBE0+MBD) by embedding multimers into less expensive calculations using a generalized-gradient approximation (GGA) functional (PBE+MBD). We show that trimer interactions are crucial for accurately approximating lattice energies within 1 kJ/mol and might also be needed for further improvement of lattice constants and hence cell volumes. Finally, vibrational properties are already very well captured at the monomer and dimer level, making it possible to approximate vibrational free energies at room temperature within 1 kJ/mol.</p><p>This supporting dataset includes results of PBE0+MBD, PBE+MBD, and multimer embedding calculations for the X23 set of molecular crystals. See the included README.md file for more details. The related preprint can be found at <a href="https://doi.org/10.48550/arXiv.2209.02687">https://doi.org/10.48550/arXiv.2209.02687</a>.</p>
Data for: The pace of mitochondrial molecular evolution varies with seasonal migration distance
<p>This repository contains data associated with "The pace of mitochondrial molecular evolution varies with seasonal migration distance." This study demonstrates relationships between traits (migration distance, mass, population genetic parameters representing genetic diversity) and molecular evolutionary rates (dS and dN/dS). The main conclusions are based on models from the program Coevol. The files included here are input files necessary to run models with Coevol, as well as selected Coevol output files used for figure generation associated with the manuscript. We also include a copy of a GitHub repository of manuscript code. Other necessary data for replicating analyses in the manuscript are included in the manuscript supplement. </p>
The steered discrete molecular dynamics simulation data of amyloids with EC1 and EC12 cadherin dimer
<p>The steered discrete molecular dynamics (sDMD) simulation parameters are provided.</p> <p>Binding frequency of amyloids with EC1 and EC1-2 cadherin dimer.</p> <p>Trajectories of sDMD simulations of EC1 cadherin dimer with Abeta species.</p>
Data from "Compact Disks in a High-resolution ALMA Survey of Dust Structures in the Taurus Molecular Cloud"
<p>Continuum fits images for all disks in our ALMA Cycle 4 Taurus disk survey - see details in Long et al., 2018, ApJ, 869, 17 and Long et al., 2019, ApJ, 882, 49</p>
Data from: programming co-assembled peptide nanofiber morphology via anionic amino acid type: insights from molecular dynamics simulations
<p>Co-assembling peptides can be crafted into supramolecular biomaterials for use in biotechnological applications, such as cell culture scaffolds, drug delivery, biosensors, and tissue engineering. Peptide co-assembly refers to the spontaneous organization of two different peptides into a supramolecular architecture. Here we use molecular dynamics simulations to quantify the effect of anionic amino acid type on co-assembly dynamics and nanofiber structure in binary CATCH(+/-) peptide systems. CATCH peptide sequences follow a general pattern: CQCFCFCFCQC, where all C's are either a positively charged or a negatively charged amino acid. Specifically, we investigate the effect of substituting aspartic acid residues for the glutamic acid residues in the established CATCH(6E-) molecule, while keeping CATCH(6K+) unchanged. Our results show that structures consisting of CATCH(6K+) and CATCH(6D-) form flatter β-sheets, have stronger interactions between charged residues on opposing β-sheet faces, and have slower co-assembly kinetics than structures consisting of CATCH(6K+) and CATCH(6E-). Knowledge of the effect of sidechain type on assembly dynamics and fibrillar structure can help guide the development of advanced biomaterials and grant insight into sequence-to-structure relationships.</p>
Data presented in figures of "Measurement Report: Insights into the chemical composition and origin of molecular clusters and potential precursor molecules present in the free troposphere over the Southern Indian Ocean: observations from the Maïdo observatory (2150 m a.s.l., Reunion Island)"
<p>This dataset includes the data shown in the figures of "Measurement Report: Insights into the chemical composition and origin of molecular clusters present in the free troposphere over the Southern Indian Ocean: observations from the Maïdo observatory (2150 m a.s.l., Reunion Island)". Read me files containing information on the reported data can be found in the different folders. </p>
Data from: Molecular variation and phylogeography within European Isothecium alopecuroides and Pseudisothecium myosuroides (Bryophyta, Lembophyllaceae)
<p><span>Earlier studies on <em>Isothecium</em> s.l. suggested potential interchange of genetic material between species that are nowadays known to belong to separate genera. In this study, we analyze the molecular variation in three molecular markers (nuclear <em>gdp</em>; mitochondrial <em>nad</em>5; and plastid <em>trn</em>G) in a wide selection of <em>Isothecium</em> <em>alopecuroides</em> and <em>Pseudisothecium</em> <em>myosuroides</em> specimens to infer whether this exchange of genetic material is frequent. In addition, we explore the phylogeographic structure of these two species in Europe. Our results show repeated genetic interchange for the nuclear and mitochondrial markers in both species, with intergeneric hybridization as the most probable explanation. The genetic lineages found indicate a complex biogeographical history for <em>I</em>. <em>alopecuroides</em>, including both postglacial immigration from different glacial refugia and developing haplotypes potentially adapted to cold climates. As for <em>P</em>. <em>myosuroides</em>, genetic variants could either indicate a postglacial immigration history or adaptation to oceanic conditions. Further studies including a larger set of more variable molecular markers could help to reach final conclusions on the results here presented.</span></p>
Data for "Ultimate molecular mechanical properties of polyolefin chains"
<p>LAMMPS input and data files, force field files, sample simulation outputs, and Jupyter notebooks used for the data analysis.</p>
Molecular phylogeny and morphological perianth evolution in Corymbia (Myrtaceae), and the implications for generic delimitation: data and tree files
<p><strong>Premise:</strong> Eucalypts (Myrtaceae tribe Eucalypteae) are currently placed in seven genera. Traditionally,<em> Eucalyptus</em> was defined by its operculum but when phylogenies placed <em>Angophora</em>, with free sepals and petals, as sister to the operculate bloodwood eucalypts, the latter were segregated into a new genus, <em>Corymbia</em>. Yet generic delimitation in the tribe Eucalypteae remains uncertain. Here we address these problems using phylogenetic analysis with the largest molecular dataset to date.</p> <p><strong>Methods: </strong>We captured 101 low-copy nuclear exons from 392 samples representing 266 species. Our phylogenetic analysis used maximum likelihood (IQtree) and multi-species coalescent (Astral). At two nodes critical to generic delimitation, we tested alternative relationships among <em>Arillastrum</em>, <em>Angophora</em>, <em>Eucalyptus</em> and <em>Corymbia</em> using Shimodaira's AU test. Phylogenetic mapping was used to explore the evolution of perianth traits.</p> <p><strong>Results: </strong>Monophyly of <em>Corymbia</em> relative to <em>Angophora</em> was decisively rejected. All alternative relationships among the seven currently recognised Eucalypteae genera imply homoplasy in evolutionary origins of the operculum. Inferred evolutionary transitions in perianth traits are congruent with divergences between major clades except that expression of separate sepals and petals in <em>Angophora</em>, which is nested within the operculate genus <em>Corymbia</em>, appears to be a reversal to the plesiomorphic perianth structure.</p> <p><strong>Conclusions:</strong> Here we formally raise <em>Corymbia</em> subg. <em>Blakella</em> to genus rank and make the relevant new combinations. We also define and name three sections within <em>Blakella</em> (<em>B.</em> sect. <em>Blakella</em>, <em>B.</em> sect. <em>Naviculares</em> and <em>B.</em> sect. <em>Maculatae</em>), and two series within <em>Blakella</em> sect. <em>Maculatae</em> (<em>B.</em> ser. <em>Maculatae</em> and <em>B.</em> ser. <em>Torellianae</em>). <em>Corymbia</em> is reduced to the red bloodwoods.</p>
Revalidation of the jumping spider genus Cheliceroides Żabka, 1985 based on molecular and morphological data (Araneae, Salticidae)
<p>The monotypic genus <em>Cheliceroides</em> Żabka, 1985 is revalidated based on both molecular sequence data (ultra-conserved elements and protein-coding genes of mitochondrial genomes) and morphological evidence. Results of molecular phylogenetic analyses show that <em>Cheliceroides</em> is not closely related to <em>Colopsus</em> Simon, 1902, not even in the same tribe, and comparative morphological study also demonstrates significant differences in the genital structures (e.g., the shape of embolus, with or without a pocket on the epigynum) of the two genera. Therefore, here we remove <em>Cheliceroides</em> from the synonymy of <em>Colopsus</em>, and its generic status is revalidated.</p>
Replication Data for: Precision Oncology, Cell Signaling and Targeted Therapy: A Holistic Approach to Molecular Cancer Therapeutics
<p>In recent decades, there has been a deluge in the large-scale production of anticancer agents, primarily due to advances in genomic technologies enabling precise targeting of oncogenic pathways involved in disease progression. This initiated a paradigm shift in cancer research and therapeutics based on the ability to study molecular changes throughout the genome. It provided a unique opportunity in the field of translational cancer research and have led to the concept of precision medicine in cancer therapy, raising hopes of developing better diagnostic and therapeutic means for the management of cancer. The purpose of this article is to briefly review the tools and techniques involved in precision oncology research and their applications in the field of cancer treatment. </p>
Data from: Comparative transcriptomics revealed parallel evolution and innovation of photosymbiosis molecular mechanisms in a marine bivalve
<p>Photosymbioses between heterotrophic hosts and autotrophic symbionts are evolutionarily prevalent and ecologically significant. However, molecular mechanisms behind such symbioses remain less elucidated, which hinders our understanding of their origin and adaptive evolution. This study compared gene expression patterns in a photosymbiotic bivalve (<em>Fragum sueziense</em>) and a closely related non-symbiotic species (<em>Trigoniocardia granifera</em>) under different light conditions to detect potential molecular pathways involved in mollusk photosymbiosis. We discovered that the presence of algal symbionts greatly impacted host gene expression in symbiont-containing tissues. We found that the host immune functions were suppressed under normal light compared to those in the dark. In addition, we found that cilia in the symbiont-containing tissues play important roles in symbiont regulation or photoreception. Interestingly, many potential photosymbiosis genes could not be annotated or do not exhibit orthologs in <em>T. granifera</em> transcriptomes, indicating unique molecular functions in photosymbiotic bivalves. Overall, we found both novel and known molecular mechanisms involved in animal-algal photosymbiosis within bivalves. Given that many of the molecular pathways are shared among distantly related host lineages, such as mollusks and cnidarians, it indicates that parallel and/or convergent evolution is instrumental in driving host-symbiont adaptations in diverse organisms.</p>
Data for the paper titled 'Dynamic Molecular Atlas for Cardiac Fibrosis at Single-Cell and Spatial Resolution: CD248 in Orchestrating Fibroblast-Immune Interaction'
<p>The deposited data were employed to generate the figures concerning single-cell RNA (scRNA) and spatial transcriptomic analyses in the paper titled 'Dynamic Molecular Atlas for Cardiac Fibrosis at Single-Cell and Spatial Resolution: CD248 in Orchestrating Fibroblast-Immune Interaction'.</p>
Data supporting: Molecular, behavioural and morphological comparisons of sperm adaptations in a fish with alternative mating tactics
<p>In species with alternative reproductive tactics, there is much empirical support that sneaker males have larger testes size and greater sperm numbers. However, support for higher sperm performance by sneakers is inconsistent. We used the sand goby (Pomatoschistus minutus) to test whether sperm performance differed between breeding-coloured males (small testes, but large mucus-filled sperm-duct glands; builds a nest lined with a sperm-containing mucus, provides care) and sneaker-morph males (no breeding colouration, large testes, rudimentary sperm-duct glands; no nest, no care). We compared motility (proportion motile sperm), velocity and longevity of sperm, between the two morphs. Furthermore, we compared gene expression of testes, and tested if the sperm-duct gland contents affected sperm performance, and if sperm morphometrics differed between male morphs. We found a clear difference in gene expression of testes between the male morphs with 109 transcripts differentially expressed between the morphs. Notably, several mucin genes were upregulated in breeding-coloured males and two ATP-related genes were upregulated in sneaker-morph males. There was some evidence of higher sperm velocity in sneaker-morph males, but no difference in sperm motility. Presence of the sperm-duct gland contents significantly increased sperm velocity, but equally so for the two morphs. The same was true for sperm motility although the difference was not significant. The sand goby has remarkably long-lived sperm, with only small or no decline in motility and velocity over time (5 min vs. 22 hours), but again, this was equally true for both morphs. Sperm length (head, tail, total) did not differ between morphs, and did not correlate with sperm velocity for either morph. Thus, other than a clear difference in testes gene expression, we found only modest differences between the two male morphs, confirming previous findings that high sperm performance as an adaptation to sperm competition is not a primary target of evolution.</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.