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50 results for “computational mechanics”
Model data for Sequential Dynamics of Stearoyl-CoA Desaturase /Ligand Binding and Unbinding Mechanism: A Computational Study by Petroff et al. (submitted).
<p>Model data for Sequential Dynamics of Stearoyl-CoA Desaturase /Ligand Binding and Unbinding Mechanism: A Computational Study by Petroff et al. (submitted).</p> <p>This folder contains the files needed to start each of the models described in the paper. The files were created using MOE 2020 software made by Chemical Computing Group and run on NAMD2.</p> <p>The models identifiers in the paper correspond to the following terms in the code:</p> <p>Substrate: "13_5_coa"</p> <p>Product: "13_5_coa_desat_fe3"</p> <p>Apoprotein: "13_5_no_ligand"</p> <p>Saturated Lipid: "13_5_nocoa"</p> <p>Desaturated Lipid: "13_5_nocoa_desat_fe3"</p> <p>CoA model: "13_5_coa_nolipid"</p> <p>Substrate-waterbox model: "13_5_coa_waterbox"</p> <p>Saturated Lipid-waterbox: "13_5_nocoa_waterbox"</p>
Dataset of "Unveiling the gating mechanism of CRAC channel: a computational study"
<p>Molecular Dynamics simulation trajectories of CRAC ion channel. All of the trajectories can be visualized using the topology file CRAC_topol.prmtop. Three trajectories refer to equilibrium simulations of the closed state of the channel PDB: 4HKR (4HKR_equil_100ns.dcd) and of the two putative open states PDB: 6BBF (6BBF_equil_100ns.dcd) and PDB ID: 6AKI (6AKI_equil_100ns.dcd). The remaining two trajectories refer to Targeted Molecular Dynamics simulations steering the molecular system from the closed to the open state (TMD_C_to_O_100ns.dcd) and from the open to the closed state (TMD_O_to_C_500ns.dcd).</p> <p>All simulations have been performed with the NAMD 2.11b2 suite of programs using the Amber ff15ipq force field for the protein, the Lipid17 force field for the phospholipids and the SPC/E water model. </p> <p> </p> <p> </p>
Computational Design of Multimodal Combinatorial Mechanical Metamaterials
<p>This dataset contains the data used to design multimodal mechanical metamaterials as described in the paper 'Prospecting for Pluripotency in Metamaterial Design', as published in Phys. Rev. Research 7(2), 023299.</p> <p>In this paper, the data is used to design 5×5 unit cells with desired deformation (zero) modes. The dataset contains the data used to train neural networks (CNN_data.zip), the designs generated by genetic algorithm (step_i.zip) and their mode structures (step_ii.zip), and the designs obtained through our design approach as described in the paper (step_ii.zip). Additionally, there is data comparing the efficiency of using a genetic algorithm or a hill climbing method to generate designs with a large number of intensive modes (step_i.zip).</p>
Supplementary data: Computational analysis of mechanical stress in colonic diverticulosis
<p>The data set contains code, source data, and derivatives data for the results presented in our research paper titled "Computational analysis of mechanical stress in colonic diverticulosis".</p> <p>The "code" contains Abaqus (SIMULIA, Providence, RI) files for the simulations presented in the paper (tested with Abaqus version 6.13) and jupyter notebooks developed to analyze simulation results.</p> <p>The "sourcedata" folder contains Excel files with parameters used for the simulations as well as data directly extracted from the simulation results.</p> <p>The "derivatives" folder contains secondary data calculated based on the files from "sourcedata".</p> <p>The README document included in the dataset contains a more detailed description of the files and folders.</p>
PLOS Comput. Biol. "Biophysically detailed mathematical models of multiscale cardiac active mechanics": datasets
<p>This repository contains the data accompanying the PLOS Computational Biology paper "<em>Biophysically detailed mathematical models of multiscale cardiac active mechanics</em>", by Francesco Regazzoni, Luca Dedè and Alfio Quarteroni.</p> <p>It contains the following datasets:</p> <ul> <li><strong>steady_state.csv</strong>: steady-state active tension for constant calcium concentration and sarcomere length (Figs. 11, 12, 13 ,14).</li> <li><strong>isometric_twitches.csv</strong>: active tension transients in isometric conditions (Figs. 15, 16, 17).</li> <li><strong>force_velocity_relationship.csv</strong>: force-velocity relationship at different calcium concentrations and sarcomere lenghts (Fig. 18).</li> <li><strong>fast_transient_response.csv</strong>: tension-elongation curve after a fast step in length (Fig. 19).</li> </ul> <p>CSV headers refer to the following variables (and measure units):</p> <ul> <li><strong>Ca</strong> (<em>μM</em>): intracellular calcium concentration.</li> <li><strong>SL</strong> (<em>μm</em>): sarcomere length.</li> <li><strong>active_tension</strong> (<em>kPa</em>): active tension.</li> <li><strong>Delta_L</strong> (<em>nm/hs</em>): step length.</li> <li><strong>velocity</strong> (<em>hs/s</em>): shortening velocity.</li> <li><strong>time</strong> (<em>s</em>): time.</li> </ul>
Computational modelling of metal soap formation in historical oil paintings: the influence of fatty acid concentration and nucleus geometry on the induced chemo-mechanical damage.
<p>Metal soap formation is one of the most wide-spread degradation mechanisms observed in historical oil paintings, affecting works of art from museum collections worldwide. Metal soaps develop from a chemical reaction between metal ions present in the pigments and saturated fatty acids, which are released by the oil binder. The presence of large metal soap crystals inside paint layers or at the paint surface can be detrimental for the visual appearance of artworks. Moreover, metal soaps can possibly trigger mechanical damage, ultimately resulting in flaking of the paint. This paper departs from a recently proposed computational model to predict chemo-mechanical degradation in historical oil paintings, as presented in Eumelen et al. (J Mech Phys Solids 132:103683, 2019). The model describes metal soap formation and growth, which are phenomena that are driven by the diffusion of saturated fatty acids and proceed by a nucleation process from a crystalline nucleus of small size. This results into a chemically-induced strain in the paint, which may promote crack nucleation and propagation. The proposed model is here used to investigate the effects of saturated fatty acid concentration and initial nucleus geometry on the amount of chemo-mechanical damage generated. Numerical simulations show that both factors have a marginal influence on the growth rate of the metal soap crystal, but play a significant role on the extent of fracture induced in the paint.</p>
Data of "Recurrent Neural Networks (RNNs) with dimensionality reduction and break down in computational mechanics; application to multi-scale localization step."
<p>Data related to<br> ===========<br> title = "Recurrent Neural Networks (RNNs) with dimensionality reduction and break down in computational mechanics; application to multi-scale localization step.",<br> journal = "Computer Methods in Applied Mechanics and Engineering",<br> volume ="390",<br> year = "2022",<br> doi = "https://doi.org/<a href="http://dx.doi.org/10.1016/j.cma.2021.114476">10.1016/j.cma.2021.114476</a> ",<br> pages = "114476 ",<br> author = "Wu, Ling and Noels, Ludovic"</p> <p>We would be grateful if you could cite the paper in the case in which you are using the data</p> <p> </p> <p>The files replace version 1 whose zip was corrupted.</p> <p> </p>
Mechanisms of simultaneous linear and nonlinear computations at the mammalian cone photoreceptor synapse
<p>Neurons enhance their computational power by combining linear and nonlinear transformations in extended dendritic trees. Rich, spatially distributed processing is rarely associated with individual synapses, but the cone photoreceptor synapse may be an exception. Graded voltages temporally modulate vesicle fusion at a cone's ~20 ribbon active zones. The transmitter then flows into a common, glia-free volume where bipolar cell dendrites are organized by type in successive tiers. Using super-resolution microscopy and tracking vesicle fusion and postsynaptic response at the quantal level in the thirteen-lined ground squirrel, <em>Ictidomys</em> <em>tridecemlineatus</em>, we show that certain bipolar cell types respond to individual fusion events in the stream while other types respond to degrees of locally coincident events, creating a gradient across tiers that are increasingly nonlinear. Nonlinearities emerge from a combination of factors specific to each bipolar cell type including diffusion distance, contact number, receptor affinity, and proximity to transporters. Complex computations related to feature detection begin within the first visual synapse.</p>
Computational mechanisms underlying latent value updating of unchosen actions
<p><span>Current studies suggest that individuals estimate the value of their choices based on observed feedback. Here, we ask whether individuals also update the value of their unchosen actions, even when the associated feedback remains unknown. </span><span>One hundred and seventy-eight</span><span> individuals completed a multi-armed bandit task, making choices to gain rewards. We found robust evidence suggesting latent value updating of unchosen actions based on the chosen action's outcome. Computational modeling results suggested that this effect is mainly explained by a value updating mechanism whereby individuals integrate the outcome history for choosing an option with that of rejecting the alternative. Properties of the deliberation (i.e., duration/difficulty) did not moderate the latent value updating of unchosen actions, suggesting that memory traces generated during deliberation might take a smaller role in this specific phenomenon than previously thought. We discuss the mechanisms facilitating credit assignment to unchosen actions and their implications for human decision-making.</span></p>
Mechanisms of simultaneous linear and nonlinear computations at the mammalian cone photoreceptor synapse
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A computational mechanism of cue-stimulus integration for pain in the brain
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Computational mechanisms underlying latent value updating of unchosen actions
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Population-based computational simulations elucidate mechanisms of focal arrhythmia following stem cell injection
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Data for: Mechanisms of root-reinforcement in soils: an experimental methodology using four-dimensional X-ray computed tomography and digital volume correlation
<p>Collection of data files used in the paper titled: Mechanisms of root-reinforcement in soils: an experimental methodology using four-dimensional X-ray computed tomography and digital volume correlation.</p> <p>Additional dataset which covers the noise study CT scans and digital volume correlation noise studies can be found in DOI: <a href="http://www.doi.org/10.5281/zenodo.3352268">10.5281/zenodo.3361832</a></p> <p><strong>Data contains the following:</strong></p> <ul> <li>X-ray CT data for the interrupted direct shear tests of a soil sample containing a Willow plant. The first file is the specimen scanned unloaded, followed by seven incremental shear load steps to 20 mm shear displacement. Files are 8-bit unsigned and 1800x1800x1600px. Voxel resolution is 0.04642 mm. <ol> <li><strong>20180430_HUTCH_1839_DJB_willow_C_8-bit_1800x1800x1600.raw</strong></li> <li><strong>20180430_HUTCH_1839_DJB_willow_C_Load_A_8-bit_1800x1800x1600.raw</strong></li> <li><strong>20180430_HUTCH_1839_DJB_willow_C_Load_B_8-bit_1800x1800x1600.raw</strong></li> <li><strong>20180430_HUTCH_1839_DJB_willow_C_Load_C_8-bit_1800x1800x1600.raw</strong></li> <li><strong>20180430_HUTCH_1839_DJB_willow_C_Load_D_8-bit_1800x1800x1600.raw</strong></li> <li><strong>20180430_HUTCH_1839_DJB_willow_C_Load_E_8-bit_1800x1800x1600.raw</strong></li> <li><strong>20180430_HUTCH_1839_DJB_willow_C_Load_F_8-bit_1800x1800x1600.raw</strong></li> <li><strong>20180430_HUTCH_1839_DJB_willow_C_Load_G_8-bit_1800x1800x1600.raw</strong></li> </ol> </li> <li>Direct shear vs. displacement data is presented in an Excel spreadsheet: <ul> <li><strong>All_load_data_with_reducing_area.xlsx</strong></li> </ul> </li> <li>Normal and shear strain DVC data which has been averaged and plotted against specimen depth is presented in an Excel spreadsheet: <ul> <li><strong>Average_slice_vs_depth_data_all_samples_all_loads3.xlsx</strong></li> </ul> </li> <li>CT scan metadata giving information to the scan settings, voxel resolution, etc. is contained in a .zip file which consists of .xtekct and .XML files generated from the Nikon CT scanner. <ul> <li><strong>CT_Scan_Metadata.zip</strong></li> </ul> </li> <li>Drawings and Solidworks CAD files of the direct shear test rig are contained within the .zip file. There are a number of parts to the assembly. The file SSSB1003-5.SLDASM contains the complete assembly of the direct shear rig and will help identify the part names. The folder CAD_Drawings contains pdf documents of the part drawings. <ul> <li><strong>Direct_Shear_Drawings_Solidworks_Files.zip</strong></li> </ul> </li> <li>Tabulated DVC data taken at 32x32x32px subset size is contained inside a .zip file. These consist of tab separated .dat files from unloaded (data_1.dat) through incremental load steps Load A, Load B... Load G, (data_2.dat, data_3.dat... data_8.dat). The structure of the .dat file contains columns of data with each column number corresponding to the following: (1) x, (2) y (3) z, (4) vx, (5) vy, (6) vz, (7) exx, (8) eyy, (9) ezz, (10) exy, (11) exz, (12) eyz, (13) volumetric strain, (14) is valid. Columns 1-3 are subset positions in mm, 4-6 are displacements in mm, 7-9 are normal strains, 10-12 are shear strains, 13 is volumetric strain and 14 is a binary value indicating if the subset is valid. <ul> <li><strong>DVC_Load_Data_Willow_C.zip</strong></li> </ul> </li> <li>Tabulated DVC data applied to the load step CT data at 32, 48, 64, 96, 128 pixels is presented in the .zip files containing .dat tab separated files. The structure of the .dat files is described in the previous bullet point. These files were used to construct the noise study applied to incrementally loaded CT data by sampling regions away from the shear zone where the strain signals are close to zero. <ul> <li><strong>DVC_Noise_Study_Data_Load_Steps_Willow_C.zip</strong></li> </ul> </li> <li>Processed noise study data which compares the effects of DVC subset size is presented in the .xlsx file. This file contains both the controlled noise experiment data (stationary, magnification and rigid body motion) and noise study data applied to incrementally loaded data using sampled regions away from the shear zone where the strain signals are close to zero. <ul> <li><strong>Willow_C_Processed_Noise_study2.xlsx</strong></li> </ul> </li> <li>Tabulated data which compares the local x displacement vs depth profile from DVC and direct measurement of root position is contained in the following Excel spreadsheet file: <ul> <li><strong>X_Displacement_Root_and_DVC_Comparison_Willow C.xlsx</strong></li> </ul> </li> </ul>
Scheduling success ratios and computational cost of the mechanism
<p>The .xls spreadsheet contains scheduling success ratios and computational cost of the mechanism related to the publication "Seeking Time-Composable Partitions of Tasks for COTS Multicore Processors".</p>
Dataset for the publication titlted "A computational mechanics model for producing molecular assembly using molecularly woven pantographs" in the journal Cell Reports Physical Science, authored by Byeonghwa Goh and Joonmyung Choi.
<p>Dataset for the publication titlted "A computational mechanics model for producing molecular assembly using molecularly woven pantographs" in the journal Cell Reports Physical Science, authored by Byeonghwa Goh and Joonmyung Choi.</p>
A computational study of the structure and function of human Zrt and Irt-like proteins metal transporters: An elevator-type transport mechanism predicted by AlphaFold2
<p>Data produced and analyzed in the manuscript "A computational study of the structure and function of human Zrt and Irt-like proteins metal transporters: An elevator-type transport mechanism predicted by AlphaFold2" by Pasquadibisceglie et al.</p> <p><br> If you include these data in your manuscript, please cite: Pasquadibisceglie A, Leccese A and Polticelli F (2022) A computational study of the structure and function of human Zrt and Irt-like proteins metal transporters: An elevator-type transport mechanism predicted by AlphaFold2. <em>Front. Chem.</em> 10:1004815. doi: 10.3389/fchem.2022.1004815</p>
Input data of the multi-patch geometries used in: A. Farahat, H. M. Verhelst, J. Kiendl, M. Kapl, Isogeometric analysis for multi-patch structured Kirchhoff–Love shells, Computer Methods in Applied Mechanics and Engineering 411 (2023) 116060 DOI: 10.1016/j.cma.2023.116060
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Data: Computer modelling of connectivity change suggests epileptogenesis mechanisms in idiopathic generalised epilepsy
<p>We provide the generalised fractional anisotropy connectometry database used in our study titled: <em>Computer modelling of connectivity change suggests epileptogenesis mechanisms in idiopathic generalised epilepsy.</em></p>
Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD
<p>Set of data and scripts for the analysis of RAMD dissociation trajectories generated for BN-NS and BT/BCT-BPTI mutants, reported in the manuscript:</p> <p><br>"Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD"</p> <p>by Giulia D'Arrigo, Daria B. Kokh, Ariane Nunes-Alves and Rebecca C. Wade</p> <p> </p> <ol> <li>RAMD movies of WT Bn-Bs and D35Abn mutant dissociation pathway (WT-diss.mp4 and D35Abn-diss.mp4)</li> <li>Protein-Protein.zip contains:</li> </ol> <ul> <li>README - set of instructions to go through files and for the use of the scripts</li> <li>Jupyter notebooks: tauRAMD_PP_Residence_time.ipynb and tauRAMD_PP_Unbinding_pathways.ipynb</li> <li>Scripts used for analysis and postprocessing RAMD simulations - for the correct usage of the scripts check the corresponding file header</li> <li>System input files in BN-BS/ and BT_BCT-BPTI/</li> <li>Experimental data used</li> <li>2 RAMD movies (.mp4) showing dissociation of WT Bn-Bs and D35Abn mutant</li> </ul>
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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.