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70 results for “mechanical simulation”
Four-Chamber Human Heart Model for the Simulation of Cardiac Electrophysiology and Cardiac Mechanics
<p><strong>Changes in version 1.1 compared to version 1.0:</strong></p> <ul> <li>Ventricular fiber orientation changed to 66° on the endocardial and −41° on the epicardial surface</li> <li>Electrophysiology mesh was resampled</li> <li>Updated material tags in EP mesh</li> <li>Further details can be found in the <a href="https://github.com/KIT-IBT/CardioMechanics/tree/main">CardioMechanics GitHub repository</a> new reference paper:</li> </ul> <blockquote> <p>Gerach, T.; Loewe, A. Differential effects of mechano-electric feedback mechanisms on whole-heart activation, repolarization, and tension. <em>The Journal of Physiology</em> <strong>2024. </strong>https://doi.org/10.1113/JP285022 </p> </blockquote> <p>This repository contains a four-chamber model of the human heart which is ready to use for simulations of cardiac electrophysiology and cardiac mechanics problems. When using this dataset, please also cite the accompanying paper</p> <blockquote> <p>Gerach, T.; Schuler, S.; Fröhlich, J.; Lindner, L.; Kovacheva, E.; Moss, R.; Wülfers, E.M.; Seemann, G.; Wieners, C.; Loewe, A. Electro-Mechanical Whole-Heart Digital Twins: A Fully Coupled Multi-Physics Approach. <em>Mathematics</em> <strong>2021</strong>, <em>9</em>, 1247. https://doi.org/10.3390/math9111247</p> </blockquote> <p>The cardiac anatomy was manually segmented from magnetic resonance imaging (MRI) data of a 33 year old male volunteer. The volunteer provided informed consent and the study was approved by the IRB of Heidelberg University Hospital (Fritz et al., 2014).<br>The MRI data were acquired using a 1.5 T MR tomography system and consist of a static whole heart image stack taken during diastasis as well as time-resolved images in several long and short axis slices. Based on the segmentation, we first labeled the atria and the ventricles. The geometry was extended by a representation of the mitral valve, the tricuspid valve, the aortic valve and the pulmonary valve. Additionally, we closed the endo- and epicardial surfaces of the atria and added truncated pulmonary veins, vena cavae as well as the ascending aorta and pulmonary artery. Furthermore, we added a concentric layer of tissue around the entire heart which phenomenologically represents the influence of the pericardium and the surrounding tissue.</p> <p>Two tetrahedral meshes were created using Gmsh (Geuzaine et al., 2009): (1) the mechanical reference domain (<strong>M.vtu</strong>) with 128,976 elements (on average 3.17 mm edge length) and (2) the electrophysiological reference domain (<strong>EP.vtu</strong>) as a subset of M with 50,058,295 elements (on average 0.4 mm edge length).<br>We used rule-based methods to assign the myofiber orientation on EP: Wachter et al. (2015) was used for the atria and Bayer et al. (2012) for the ventricles. The fiber angle in the ventricles was chosen as +60° and -60° on the endocardial and epicardial surface, respectively. The sheet angle was set to -65° on the endocardium and 25° on the epicardium. Github repositories to these fiber generation tools are given in the sidebar. All geometry files are given in millimeter (mm).</p> <ul> <li><strong>Data:</strong><br>We provide time resolved data evaluated from cine MRI data, which can be used for model calibration. <ul> <li>Wall thickening (<strong>17AHA_WT.txt</strong>) / fractional wall thickening (<strong>17AHA_fractionalWT.txt</strong>) in the 17 AHA segments of the left ventricle</li> <li>Atrioventricular plane displacement (<strong>AVPD.txt</strong>) and velocity (<strong>AVPV.txt</strong>) as well as the displacement of all tracked points used for AVPD calculation (<strong>AVPD_trackedPoints.txt</strong>)</li> <li>Left and right ventricular volume (<strong>Volume_LV_RV.txt</strong>). RV volume is only available for end-diastole and end systole.</li> </ul> </li> <li><strong>Surfaces:</strong><br>This directory contains *.stl files with triangulated surfaces on which boundary conditions can be applied. <ul> <li><strong>cavityXX.stl</strong>: blood volume of the LV, RV, LA, RA</li> <li><strong>epicard.stl</strong>: the whole epicardium</li> <li><strong>outerPeri.stl</strong> and <strong>outerTrunks.stl</strong>: surfaces for Dirichlet boundary conditions</li> <li><strong>master.stl </strong>and <strong>slave.stl</strong>: surfaces used for the frictionless contact problem described in Fritz et al. (2014)</li> </ul> </li> <li><strong>TetGen:</strong><br>Contains the geometry <strong>M.vtu</strong> in the TetGen file format. T4 mesh with 4 node tetrahedrons and 3 node triangles. <ul> <li>.bases: fiber, sheet, and normal orientation at quadrature points of all elements</li> <li>.node: vertex coordinates</li> <li>.ele: list of tetrahedra</li> <li>.sur: list of triangles</li> </ul> </li> <li><strong>EP.vtu:</strong><br>Contains the cell arrays Fiber and Material.</li> <li><strong>M.vtu:</strong><br>Contains the cell arrays Fiber, Sheet, Sheetnormal, Material, and Label.</li> <li><strong>LabelIDs.txt:</strong><br>List of Label and Material identification numbers and corresponding anatomical structures.</li> </ul> <p> </p>
Mechanical data of rotary shear experiments and temperature measurements for the manuscript: "Fast and localized temperature measurements during simulated earthquakes in carbonate rocks"
<p>Mechanical data of rotary shear experiments and temperature measurements</p> <p>Each experiment is presented in a file with the experiment name (mechanical data of rotary shear experiment) and a file with the experiment name and _Temp (temperature measurement with the optical fiber).</p> <p>Mechanical data are presented in a tab-delimited file with calibrated measurements of:</p> <ul> <li>Time (milliseconds)</li> <li>Normal stress: Normal (MPa) </li> <li>Fault displacement: Slip (mm)</li> <li>Fault velocity: Velocity (mm/s)</li> <li>Shear stress: Shearstress (MPa)</li> <li>Axial shortening: Shortening (mm).</li> </ul> <p> In a separate file, temperature data are presented as tab-delimited file with calibrated measurements of:</p> <ul> <li>Time (milliseconds)</li> <li>Temperature from optical fiber in the channel at 1.5 µm : Temperature_1,5 (°C) </li> </ul>
G-Protein Coupled Receptor-Ligand Dissociation Rates and Mechanisms from tauRAMD Simulations
<p>Data and Python scripts used for generation and analysis of RAMD dissociation trajectories for several GPCR complexes (including example showing generation of the Protein-Ligand Interaction Fingerprints, IFP, for several representative RAMD trajectories),</p> <p>reported in the manuscript</p> <p>"G-Protein Coupled Receptor-Ligand Dissociation Rates and Mechanisms from tRAMD Simulations" "G-Protein Coupled Receptor-Ligand Dissociation Rates and Mechanisms from tauRAMD Simulations"</p> <p>by Daria B. Kokh, Rebecca C. Wade</p> <p>submitted to the Journal of Chemical Theory and Computation</p> <p> </p> <p>1. <strong>README.txt </strong>- instruction for script usage</p> <p>2. <strong>PDBs.zip</strong> - PDB structures of complexes in water box used in the analysis, ligand PDB and mol2 structures</p> <p>3. <strong>tauRAMD_v2.py </strong>- Python sctipt for estimation relative residence times from Gromacs-RAMD output </p> <p>4. <strong>IFP_preprocess_Gromacs.py</strong> and <strong>IFP_SL-B2AR-WB-EX.py - </strong>Python scripts for preprocessing of RAMD trajectories and generation of IFPs</p> <p>5. <strong>Scripts.zip</strong> - additional python functions </p> <p>6. <strong>IXO-CHL.zip, IXO-ALO-CHL.zip, ACh-CHL.zip, b2AR.zip</strong> - Protein-Ligand Interaction Fingerprints (PL IFPs) generated from RAMD trajectories for <em>mAChR M2 with iperoxo</em>, <em>mAChR M2 </em><em> with iperoxo and PAM, mAChR M2 with ACh, and </em>β<em>2AR with alprenolol </em><em>.</em> </p> <p>7. <strong>Topology.zip</strong> - Gromacs topology, index.ndx, and coordinate gro files for all four systems</p> <p>8. <strong>Example_b2AR-alprenolol.zip </strong>- a set of data for a test example showing how IFP can be generated from RAMD trajectories (including several representative trajectories)</p> <p>9. <strong>Example_b2AR-alprenolol.tar </strong>- almost the same set of data as above (compressed in Windows) but for Linux users. The only difference between tar and zip archive: a short equilibration trajectory that is missing in the zip set but is included in the tar archive.</p> <p>10.<strong> Gromacs-IFP-GPCR.ipynb</strong> - Jupyter Notebook for analysis of trajectories using generated IFP data</p> <p>11. <strong>Auxi-Plots-GPCR.ipynb - </strong>Jupyter Notebook for generation additional plots from the paper</p> <p>12. <strong>Waters.zip</strong> - number of water molecules in the binding pocket in dissociation trajectories of the <em> </em>β<em>2AR - alprenolol system</em></p> <p>13. <strong>GPCR.yml</strong> - JN environment file</p> <p> </p>
1D cell trajectories as studied in "Cell-mechanical parameter estimation from 1D cell trajectories using simulation-based inference"
<p>Trajectories of motile cells represent a rich source of data that provide insights into the mechanisms of cell migration via mathematical modeling and statistical analysis. Here, we present trajectories of MDA-MB-231 breast cancer cells and MCF-10A breast epithelial cells. Cells were confined to 1D using fibronectin lanes and exposed to three different treatments, namely the actin polymerisation inhibitor Latrunculin A (LatA), the ROCK inhibitor Y-27632 (Y27) and a control. Each csv file contains a number of 24h long trajectories of cells corresponding to the name of the file. The column names are:</p> <p>`traject_id`: The trajectories are numbered, starting from 0 in each file.</p> <p>`time (h)`: Time in h, starting at 0h for each trajctory and ending at 24h with a temporal resolution of 2min.</p> <p>`x_front`: Position of the cell's front.</p> <p>`x_nucleus`: Position of the cell's nucleus, where x_nucleus=0 for the first time point of the trajectory</p> <p>`x_rear`: Position of the cell's rear.</p> <p>The data was analysed in our study "Cell-mechanical parameter estimation from 1D cell trajectories using simulation-based inference". Further information can be found there. </p>
An integrated approach including docking, MD simulations, and network analysis highlights the action mechanism of the cardiac hERG activator RPR260243
<p>500 ns MD trajectories of the hERG bound states (protein and ligand) used for the analyses discussed in the paper. There are three replica for each system. The trajectories can be visualized using molecular visualization programs such as Pymol or VMD uploading the PDB and the DCD file.</p> <p>The PDB and the topology files of the hERG bound state (protein, membrane, ions and ligand) are also included.</p> <p>An example of input file used for the production step of the dynamics has been provided (production_1.conf). </p>
Dataset from "Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations"
<p>Dataset from "Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations", containing the most relevant simulation output trajectories ran with GROMACS 2021:</p> <p>1) apo simulations, including wildtype, Y28F, and H228A;<br> 2) holo simulations, including the two tested protonation states for the antibiotic;<br> 3) mutant simulations, including Y18F, H228A, E268Q, and E284Q.</p> <p>All folders contain the topology file (.top), restraint files (.itp), the initial coordinates file (.gro), and the coordinates after the first minimization (em1.gro). The output trajectories of all replicas (per system) have been concatenated in a single compressed file (.xtc).</p>
The spreading of magnetic reconnection X-line in particle-in-cell simulations– mechanism and the effect of drift-kink instability
<p>This dataset contains data and Python scripts in "The spreading of magnetic reconnection X-line in particle-in-cell simulations– mechanism and the effect of drift-kink instability" prepared to submit to the Journal of Geophysical Research. </p>
Uncovering circuit mechanisms of current sinks and sources with biophysical simulations of primary visual cortex
<p>Local field potential (LFP) recordings reflect the dynamics of the current source density (CSD) in brain tissue. The synaptic, cellular and circuit contributions to current sinks and sources are ill-understood. We investigated these in mouse primary visual cortex using public Neuropixels recordings and a detailed circuit model based on simulating the Hodgkin-Huxley dynamics of >50,000 neurons belonging to 17 cell types. The model simultaneously captured spiking and CSD responses and demonstrated a two-way dissociation: Firing rates are altered with minor effects on the CSD pattern by adjusting synaptic weights, and CSD is altered with minor effects on firing rates by adjusting synaptic placement on the dendrites. We describe how thalamocortical inputs and recurrent connections sculpt specific sinks and sources early in the visual response, whereas cortical feedback crucially alters them in later stages. These results establish quantitative links between macroscopic brain measurements (LFP/CSD) and microscopic biophysics-based understanding of neuron dynamics and show that CSD analysis provides powerful constraints for modeling beyond those from considering spikes.</p>
Molecular dynamics trajectories obtained from simulations of mechanically-controlled break-junctions and associated zero-bias conductance.
<p>This data set contains structural information and the associated zero-bias conductance of mechanically-controlled break-junction experiments. It contains:</p> <ul> <li>Six (multi) xyz files (trajectory_0X.xyz), which contain different trajectories produced by molecular dynamic simulations (using <a href="https://www.lammps.org/">LAMMPS</a> and <a href="https://docs.lammps.org/Packages_details.html#pkg-reaxff">reactive force fields</a>) of a mechanically-controlled break-junction. These simulations start from a gold wire with attached molecules. One side of the wire is slowly pulled away, until the gold wire is broken apart and a molecular junction is formed. The outermost six layers of the goldwire are frozen in the simulation. The temperature of the simulation was set to 300K.</li> <li>Six files (transmission_0X.dat) with the calculated zero-bias conductance (G/G<sub>0</sub>). Each entry corresponds to the zero-bias conductance of the corresponding structure from the xyz files. The zero-bias conductance was calculated using non-scc DFTB+, as, e.g., described <a href="https://dftbplus-recipes.readthedocs.io/en/latest/transport/carbon2d-trans.html">here</a>.</li> </ul> <p>For more information see dx.doi.org/XXXXXXX.</p>
Mechanisms for a record-breaking rainfall in the coastal metropolitan city of Guangzhou, China: observation analysis and nested very-large-eddy simulation with the WRF Model
<p>A video shows the processes of a record-breaking rainfall in the coastal metropolitan city of Guangzhou, China simulated by WRF nested very-large-eddy simulation.</p>
Source Data for the paper: "Quantum-classical simulations reveal the photoisomerization mechanism of a prototypical first-generation molecular motor"
<p>This dataset contains the raw data for the results shown in the paper.</p> <p>For each figure of the paper (main text), one directory with data file(s) is provided.</p>
Mechanical Simulation Analysis of skeleton gyroid structure (standard, double and graded)_Spoke11_WP4_Task4.1_MOST
<p>These data provide a foundation for understanding how each skeletal configuration handles stress, with practical implications for applications requiring tailored energy absorption and strength properties in lattice structures.</p>
trajectories for: Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations
<p>Coarse-grained trajectories produced and analysed for publication: </p> <p>----------------------</p> <p>Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations</p> <p>Andreas Haahr Larsen*, Lilya Tata*, Laura John & Mark S.P. Sansom</p> <p>Department of Biochemistry, University of Oxford, Oxford, United Kingdom, OX1 3QU</p> <p>PLOS comp biol (in press) </p> <p>-------------------------</p> <p> </p> <p>** file overview**</p> <p>md_X.xtc: (X=0..14) 15 repeated CG simulations (1500 ns each) of the FYVE domain from EEA1 binding to POPC:POP1 bilayer. The repeats differ in the rotation of the initial frame.<br> </p> <p>final_cg2at_aligned.pdb: initial frame for AT (after CG2AT)</p> <p>prod_cym_cent_repX.xtc (X=1,2,3) 3 repeated AT sims (500 ns each) of the FYVE domain from EEA1 binding to POPC:POP1 bilayer. </p> <p>** scripts for reproduction at GitHub**</p> <p>scripts and files for reproduction are available at: https://github.com/andreashlarsen/Larsen-Tata2021-FYVE</p>
Simulation data of Schmidt et al., A three-dimensional finite element formulation coupling electrochemistry and solid mechanics on resolved microstructures of all-solid-state lithium-ion batteries, DOI: https://doi.org/10.1016/j.cma.2023.116468
<p>This data set includes the simulation results of the relevant simulations published in the paper: "Schmidt et al., A three-dimensional finite element formulation coupling electrochemistry and solid mechanics on resolved microstructures of all-solid-state lithium-ion batteries, DOI: https://doi.org/10.1016/j.cma.2023.116468".</p> <p>Please refer to the paper for the details of the model as well as the parameterization of the model for the respective simulations.</p> <p>The provided lzip archive is structured into separate folders, one per simulation. Each folder contains the output data and a short README.txt with further hints. For information on the compression algorithm and how to uncompress it lzip please refer to https://en.wikipedia.org/wiki/Lzip.</p>
Uncovering circuit mechanisms of current sinks and sources with biophysical simulations of primary visual cortex
Open the record for dataset details and reuse information.
Population-based computational simulations elucidate mechanisms of focal arrhythmia following stem cell injection
Open the record for dataset details and reuse information.
Input data for performing chemistry coupled PALM model system 6.0 simulations with different chemical mechanisms
<p>The data presented here comprised of input files that have been used to run chemistry coupled PALM model system 6.0 simulations for the article entitled "Development of an atmospheric chemistry model coupled to the PALM model system 6.0: Implementation and first applications". In this article we describe the implementation of an online-coupled gas-phase chemistry model in the turbulence resolving PALM model system 6.0.</p> <p>List of the input data required for performing chemistry model simulations with different chemical mechanisms is given below. A text file comprised of measured concentrations of NO, NO<sub>2</sub> and O<sub>3</sub> is also added.</p> <ol> <li>Fortran parameter (PARIN) files for four mechanisms and one meteorology-only simulation.</li> <li>Static file</li> <li>Dynamic file</li> <li>Two files (shortwave and longwave input data) for rrtmg radiation model</li> <li>Observation from two air quality stations in Berlin, Germany .</li> <li>PALM model source code revision 4450 (palm_trunk_rev-4450.tar.gz)</li> <li>PALM model source code revision 4601 (palm_trunk_rev-4601.tar.gz)</li> </ol> <p>The PALM model system 6.0 revision 4451 and 4601 (for chemistry flux profiles only) have been used for these simulations. </p>
Scheduling Mechanisms to Control Spread of Covid-19 (Simulation Results)
<p><span>We study scheduling mechanisms that explore the trade-off between containing the spread of COVID-19 and performing in-person activity in organizations. </span><span>Our mechanisms, referred to as<span> </span></span><i>group scheduling</i><span>, are based on partitioning the population<span> </span></span><i>randomly</i><span><span> </span>into groups and scheduling each group on appropriate days with possible gaps (when no one is working and all are quarantined). Each group interacts with no other group and, importantly, any person who is symptomatic in a group is quarantined.</span><br> <br> <span>We show that our mechanisms effectively trade-off in-person activity for more effective control of the COVID-19 virus spread. In particular, we show that a mechanism which partitions the population into two groups that alternatively work in-person for five days each, flatlines the number of COVID-19 cases quite effectively, while still maintaining in-person activity at 70% of pre-COVID-19 level. Other mechanisms that partitions into two groups with less continuous work days or more spacing or three groups achieve even more aggressive control of the virus at the cost of a somewhat lower in-person activity (about 50%). We demonstrate the efficacy of our mechanisms by theoretical analysis and extensive experimental simulations on various epidemiological models based on real-world data.</span></p>
WACCM-X simulated data for Wu et al. (2023) "Investigation of the physical mechanisms of the formation and evolution of equatorial plasma bubbles during a moderate storm on September 17, 2021"
<p>This dataset contains all the data related to WACCM-X simulated result figures in article "Investigation of the physical mechanisms of the formation and evolution of equatorial plasma bubbles during a moderate storm on September 17, 2021". The data includes simulated hmF2 data over the equatorial region for September 17th, 2021, during 18-23UT, from WACCM-X simulations; RTI data at 250-400km altitude for September 16th and 17th, 2021, obtained from WACCM-X simulated results during 18-23UT; Individual integrated components data of the RTI calculation at 350km altitude for September 16th and 17th, 2021, during 18-23UT, derived from WACCM-X simulations; Total zonal electric fields, PPEF zonal electric fields, Total vertical plasma drifts, and PPEF vertical plasma drifts data for September 16th to 17th, 2021 at 0 longitude between 40°S and 40°N latitude, spanning 0-24UT, from WACCM-X simulations.</p>
WACCM-X simulated data for Wu et al.'s paper on "The Formation Mechanism of Merged EIA during a Storm on November 4, 2021"
This dataset contains all the data related to WACCM-X simulated result figure in paper "The Formation Mechanism of Merged EIA during a Storm on November 4, 2021". The data includes simulated NMF2 at 0° longitude (40°S - 40°N latitude), between 9UT and 24UT on November 3rd and 4th; electron density, WI, V, d(O+)/dt, d(O+)(chem), d(O+)(ExB), d(O+)(wind), and d(O+)(ambi) at 0° longitude (40°S - 40°N latitude) between 100-500 km from 9UT to 24UT on November 3rd and 4th.
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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.