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11,506 results for “Dynamics”
The impact of long-term non-pharmaceutical interventions on COVID-19 epidemic dynamics and control: the value and limitations of early models
<p>Mathematical models of epidemics are important tools for predicting epidemic dynamics and evaluating interventions. Yet, because early models are built on limited information, it is unclear how long they will accurately capture epidemic dynamics. Using a stochastic SEIR model of COVID-19 fitted to reported deaths, we estimated transmission parameters at different time points during the first wave of the epidemic (March–June, 2020) in Santa Clara County, California. Although our estimated basic reproduction number (R0) remained stable from early April to late June (with an overall median of 3.76), our estimated effective reproduction number (RE) varied from 0.18 to 1.02 in April before stabilizing at 0.64 on 27 May. Between 22 April and 27 May, our model accurately predicted dynamics through June; however, the model did not predict rising summer cases after shelter-in-place orders were relaxed in June, which, in early July, was reflected in cases but not yet in deaths. While models are critical for informing intervention policy early in an epidemic, their performance will be limited as epidemic dynamics evolve. This paper is one of the first to evaluate the accuracy of a nearly epidemiological compartment model over time to understand the value and limitations of models during unfolding epidemics.</p>
Simulation trajectories from ab-initio molecular dynamics of 4x4x4 super cell of Li3OCl with 4 Li concentrations
<p>Lithium-rich oxychloride antiperovskites are promising solid electrolytes for enabling next-generation batteries. Here, we report a comprehensive study varying Li<sup>+</sup> concentrations in Li<sub>3</sub>OCl using <em>ab-initio</em> molecular dynamics simulations. The simulations accurately capture the complex interactions between Li<sup>+</sup> vacancies (V'<sub>Li</sub>), the dominant mobile species in Li<sub>3</sub>OCl. The V'<sub>Li</sub> polarize and distort the host lattice, inducing additional non-vacancy mediated diffusion mechanisms and correlated diffusion events that reduce the activation energy barrier at concentrations as low as 1.5% V'<sub>Li</sub>. Our analyses of discretized diffusion events Li in both space and time illustrate the critical interplay between correlated dynamics, polarization, and local distortion in promoting ionic conductivity in Li<sub>3</sub>OCl.</p>
Precise measurements of chromatin diffusion dynamics by modeling using Gaussian processes (T1T2 Anchor)
<p>Microscopy movies corresponding to T1-T2 anchor cell lines of publication (add DOI when available).</p>
Precise measurements of chromatin diffusion dynamics by modeling using Gaussian processes (T2T3 Anchor)
<p>Microscopy movies corresponding to T2-T3 anchor cell lines of publication (add DOI when available).</p>
Fig. 2 in Notes on the seasonal dynamics of the coprophagous Hydrophilidae (Coleoptera) in western Turkey, with first record of Megasternum concinnum for Turkish fauna
Fig. 2: Seasonal dynamics of Sphaeridium scarabaeoides, S. marginatum and Cercyon haemorrhoidalis on the studied localities in western Turkey during 2004 and 2006.
FIGURE 1 in Sustainable weed management and predatory mite (Acari: Phytoseiidae) dynamics in Tunisian citrus orchards
FIGURE 1: Experimental design of the experimental sites 1 (a) and 2 (b).
FIGURE 2 in Sustainable weed management and predatory mite (Acari: Phytoseiidae) dynamics in Tunisian citrus orchards
FIGURE 2: Schemas of ambulatory traps used in the experimental sites 1 and 2.
Simulating Static and Dynamic Properties of Magnetic Molecules with Prototype Quantum Computers. Open data set
<p>Data supporting the original figures 1, 2, 3, 4, 5 of the related publication.</p>
Canopy temperature is regulated by ecosystem structural traits and captures the ecohydrologic dynamics of a semiarid mixed conifer forest site
<p>The data have been used in a published article in the Journal of Geophysical Research: Biogeosciences, titled "Canopy temperature is regulated by ecosystem structural traits and captures the ecohydrologic dynamics of a semiarid mixed conifer forest site". Please check out the published article for more information about the data.<br> <br> Javadian, M., Smith, W. K., Lee, K., Knowles, J. F., Scott, R. L., Fisher, J. B., et al. (2022). Canopy temperature is regulated by ecosystem structural traits and captures the ecohydrologic dynamics of a semiarid mixed conifer forest site. <em>Journal of Geophysical Research: Biogeosciences</em>, 127, e2021JG006617. <a href="https://doi.org/10.1029/2021JG006617">https://doi.org/10.1029/2021JG006617</a><br> <br> There are 5 folders in the main folder as follows:<br> <br> 1."EC_Tower" : The flux tower data over US-MtB eddy covariance site from Jan 2020 to May 2021.<br> 2. "FLIR_Thermometer": The vertical temperature profiles on Nov, 14, 2020.<br> 3."PRI": The photochemical reflectance index (PRI) from Jan 2020 to Feb 2021.<br> 4. "Tree_Sap_Flow": Tree sap flow data from Jan 2020 to May 2021.<br> 5. "UAS": Unmanned Aircraft Systems (UAS) images</p>
Supplementary material 1 from: Woodburn M, Droege G, Grant S, Groom Q, Jones J, Trekels M, Vincent S, Webbink K (2021) A Data Standard for Dynamic Collection Descriptions. Biodiversity Information Science and Standards 5: e73902. https://doi.org/10.3897/biss.5.73902
Provisional list of classes.
A holocenic and dynamic hybrid zone between two cactophilic Drosophila species in a coastal lowland plain of the Brazilian Atlantic Forest
<p>Hybridization and introgression are processes that contribute to shaping biological diversity. The factors promoting the formation of these processes are multiples but poorly explored in a biogeographical and ecological context. In the southeast coastal plain of the Brazilian Atlantic Forest, a hybrid zone was described between two closely related cactophilic species, <i>Drosophila antonietae</i> and <i>D. serido. </i>Here, we revisited and analyzed specimens from this hybrid zone to evaluate its temporal and spatial dynamic. We examined allopatric and sympatric populations of the flies using independent sources of data such as mitochondrial and nuclear sequences, microsatellite loci, morphometrics of wings and male genitalia, and climatic niche models. We also verified the emergence of the flies from necrotic tissues of collected cacti to verify the role of host association for the population dynamics. Our results support the existence of a hybrid zone due to secondary contact and limited to the localities where the two species are currently in contact. Furthermore, we detected asymmetric bidirectional introgression and the maintenance of the species integrity, ecological association, and morphological characters, suggesting selection and limited introgression. Considering our paleomodels, probably this hybrid zone is recent and the contact occurred during the Holocene to the present-day, favored by range expansion of their populations due to expansion of open and dry areas in eastern South America during palaeoclimatic and geomorphological events.</p>
Controlled coherent dynamics of [VO(TPP)], a prototype molecular nuclear qudit with an electronic ancilla. Open data set
<p>Data supporting the original figures 2, 3, 4, 5, 6, 7, 8 of the related publication.</p>
data for "An unbound proline-rich signaling peptide frequently samples cis conformations in Gaussian accelerated molecular dynamics simulations"
<p>Disordered proline-rich motifs are common across the proteomes of many species and are often involved in protein-protein interactions. Proline is a unique amino acid due to the covalent bond between the backbone nitrogen and the proline side chain. The resulting five-membered ring allows proline to sample the <em>cis</em> state about its peptide bond, which other residues cannot do as readily. Because proline-rich disordered sequences exist as ensembles that likely include structures with the proline peptide bond in <em>cis</em>, a robust methodology to accurately account for these conformations in the overall ensemble is crucial. Observing the <em>cis </em>conformations of proline in a disordered sequence is challenging both experimentally and computationally. Nitrogen-hydrogen NMR spectroscopy cannot directly observe proline residues, which lack an amide bond, and computational methods struggle to overcome the large kinetic barrier between the <em>cis </em>and <em>trans </em>states, since isomerization usually occurs on the order of seconds. In the current work, Gaussian accelerated molecular dynamics was used to overcome this free energy barrier and simulate proline isomerization in a tetrapeptide (KPTP) and in the 12-residue proline-rich SH3 binding peptide, ArkA. We found that Gaussian accelerated molecular dynamics, when combined with a lowered peptide bond dihedral angle potential energy barrier (15 kcal/mol), allowed sufficient sampling of the proline <em>cis </em>and <em>trans </em>states on a microsecond timescale. All ArkA prolines spend a significant fraction of time in <em>cis</em>, leading to a more compact ensemble with less polyproline II helix structure than an ArkA ensemble with all peptide bonds in <em>trans</em>. The ensemble containing <em>cis</em> prolines also matches more closely to <em>in vitro</em> circular dichroism data than the all-<em>trans</em> ensemble. The ability of the ArkA prolines to isomerize likely affects the peptide’s ability to bind its partner SH3 domain, and should be studied further. This is the first molecular dynamics simulation study of proline isomerization in a biologically relevant proline-rich sequence that we know of, and a similar protocol could be applied to study multi-proline isomerization in other proline-containing proteins to improve conformational diversity and agreement with <em>in vitro</em> data.</p>
Molecular dynamics simulations of BmrA starting from X-ray and cryo-EM structure
<p>This archive contains all the MD trajectories presented in the article<br> 'Drug-bound and -free outward-facing structures of a multidrug ABC exporter point to a swing mechanism'<br> by Chaptal et al,<br> https://doi.org/10.1101/2021.03.12.435132</p> <p><br> MD simulations of the BMRA Xray structure:<br> - 4 replicates with short equilibration:<br> BMRA_Xray_run1<br> BMRA_Xray_run2<br> BMRA_Xray_run3<br> BMRA_Xray_run4 <br> - 2 replicates with long equilibration:<br> BMRA_Xray_run5<br> BMRA_Xray_run6</p> <p>MD simulations of the BMRA Cryo-EM:<br> - 4 replicates with short equilibration:<br> BMRA_Cryo_run1<br> BMRA_Cryo_run2<br> BMRA_Cryo_run3<br> BMRA_Cryo_run4<br> - 2 replicates with long equilibration:<br> BMRA_Cryo_run5<br> BMRA_Cryo_run6</p> <p>MD simulations of BMRA + R6G:<br> BMRA_R6G_run1<br> BMRA_R6G_run2<br> BMRA_R6G_run3</p> <p> </p>
Data from: Overall dynamic body acceleration measures activity differently on large vs small aquatic animals
<p>Acceleration-based proxies for activity and energy expenditure are widely used in bio-logging studies of animal movement and locomotion to explore biomechanical strategies, energetic costs of behaviour, habitat use and the impact of anthropogenic disturbance. The foremost such proxy is Overall Dynamic Body Acceleration (ODBA) along with variants VeDBA and PDBA. This technique, which involves summing the magnitude of high-pass-filtered acceleration signals (the so-called dynamic acceleration) over a reference interval, has been applied to animals as diverse as shags, lobsters, humans and whales. The relationship between ODBA and energy use has been tested empirically on animals small enough to house in laboratory facilities and arguments have been offered for why the method should be generally applicable, however validations on larger animals are scant.</p> <p><span>Here, we examine how body size impacts ODBA and its variants under steady locomotion in large aquatic animals, using cetaceans as model species. To do this, we first develop a simplified mathematical model for the acceleration signals that would be measured by a tag on a swimming animal. We then test this model with empirical data gathered using bio-logging tags on whale species covering nearly an order of magnitude difference in body length from 1.3 m harbour porpoises to 12 m sperm whales.</span></p> <p><span>We show that the motions measured by ODBA can be fundamentally different in small compared to large aquatic animals. Whereas dynamic acceleration in small animals is predominantly due to specific acceleration (i.e., actual accelerative motions generated by muscle action), in larger aquatic animals body rotations (i.e., changes in orientation that accompany swimming and manoeuvring) can dominate the measured acceleration. </span></p> <p><span>As body rotations do not necessarily increase in magnitude as swimming speed increases, ODBA may under-estimate the relative cost of behaviours or responses to disturbance in large aquatic animals. This does not lessen the value of ODBA for small animals, but it raises a caution against uncritical use on larger animals. For large aquatic animals, activity proxies that specifically remove body rotations using gyroscopes or magnetometers may provide more consistent estimates of energy use although these methods are yet to be validated.</span></p>
Molecular dynamics simulation data of stapled peptides
<p>Molecular dynamics simulations for Axin and HIV peptides.</p>
Dataset (IX) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors
<p>Well-tempered metadynamics simulation data of compounds <strong>1 </strong>and<strong> 2</strong> of the related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em></p> <p>Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files).</p> <p>All datasets related to this publication:</p> <p><a href="https://doi.org/10.5281/zenodo.4568113">https://doi.org/10.5281/zenodo.4568113</a>(compound <strong>1</strong>; dataset: I)</p> <p><a href="https://doi.org/10.5281/zenodo.4572444">https://doi.org/10.5281/zenodo.4572444</a> (compound <strong>1</strong>; dataset: II)</p> <p><a href="https://doi.org/10.5281/zenodo.4561797">https://doi.org/10.5281/zenodo.4561797</a>(compound <strong>2</strong>; dataset: III)</p> <p><a href="https://doi.org/10.5281/zenodo.4563896">https://doi.org/10.5281/zenodo.4563896</a> (compound <strong>2</strong>; dataset: IV)</p> <p><a href="https://doi.org/10.5281/zenodo.5563359">https://doi.org/10.5281/zenodo.5563359</a> (<strong>SB203580</strong>; dataset: V)</p> <p><a href="https://doi.org/10.5281/zenodo.5563655">https://doi.org/10.5281/zenodo.5563655</a> (<strong>SB203580</strong>; dataset: VI)</p> <p><a href="https://doi.org/10.5281/zenodo.5564118%20">https://doi.org/10.5281/zenodo.5564118 </a>(compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564208%20">https://doi.org/10.5281/zenodo.5564208 </a>(compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564586">https://doi.org/10.5281/zenodo.5564586</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX)</p> <p><a href="https://doi.org/10.5281/zenodo.5570882">https://doi.org/10.5281/zenodo.5570882</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X)</p> <p><a href="https://doi.org/10.5281/zenodo.5571352">https://doi.org/10.5281/zenodo.5571352</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI)</p> <p>The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).</p>
Dataset (X) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors
<p>Well-tempered metadynamics simulation data of compounds <strong>1 </strong>and<strong> 2</strong> of the related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em></p> <p>Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files).</p> <p>All datasets related to this publication:</p> <p><a href="https://doi.org/10.5281/zenodo.4568113">https://doi.org/10.5281/zenodo.4568113</a>(compound <strong>1</strong>; dataset: I)</p> <p><a href="https://doi.org/10.5281/zenodo.4572444">https://doi.org/10.5281/zenodo.4572444</a> (compound <strong>1</strong>; dataset: II)</p> <p><a href="https://doi.org/10.5281/zenodo.4561797">https://doi.org/10.5281/zenodo.4561797</a>(compound <strong>2</strong>; dataset: III)</p> <p><a href="https://doi.org/10.5281/zenodo.4563896">https://doi.org/10.5281/zenodo.4563896</a> (compound <strong>2</strong>; dataset: IV)</p> <p><a href="https://doi.org/10.5281/zenodo.5563359">https://doi.org/10.5281/zenodo.5563359</a> (<strong>SB203580</strong>; dataset: V)</p> <p><a href="https://doi.org/10.5281/zenodo.5563655">https://doi.org/10.5281/zenodo.5563655</a> (<strong>SB203580</strong>; dataset: VI)</p> <p><a href="https://doi.org/10.5281/zenodo.5564118%20">https://doi.org/10.5281/zenodo.5564118 </a>(compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564208%20">https://doi.org/10.5281/zenodo.5564208 </a>(compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564586">https://doi.org/10.5281/zenodo.5564586</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX)</p> <p><a href="https://doi.org/10.5281/zenodo.5570882">https://doi.org/10.5281/zenodo.5570882</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X)</p> <p><a href="https://doi.org/10.5281/zenodo.5571352">https://doi.org/10.5281/zenodo.5571352</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI)</p> <p>The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).</p>
Artifact for paper "Lifelong Dynamic Optimization for Self-Adaptive Systems: Fact or Fiction?" published at IEEE SANER 2022
<p>The zip file contains all the source code and data for the experiments.</p>
Source code and data for Ou et al. 2021 (US state-level capacity expansion pathways with improved modeling of the power sector dynamics within a multisector model)
<p>For details, please check the "readme" file.</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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.