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468 results for “Spikes”
Dataset from "Matthieu Delescluse and Christophe Pouzat (2006) Efficient spike-sorting of multi-state neurons using inter-spike intervals information Journal of Neuroscience Methods 150: 16-29."
<p>The dataset (in HDF5 format) used in Delescluse and Pouzat (2006) Efficient spike-sorting of multi-state neurons using inter-spike intervals information Journal of Neuroscience Methods 150: 16-29. arXiv:q-bio/0505053. See this reference for recording details. Data collected by Matthieu Delescluse. Briefly, 4 channels (data sets Channel_0,1,2,3, organized in a group called 'ExtracellularData'; extracellular recordings along the Purkinje cell layer of a young rat cerebellar cortex slice) of a linear 'Michigan' (now Neuronexus) probe and a loose cell-attached recording (data set Reference, in group 'CellAttached') from one of the Purkinje cells that is also extracellularly recorded: a 'ground truth' for spike sorting algorithms. Each group has three attributes: SamplingRate, HighPass and LowPass. The last two are the filter settings used prior to A/D conversion. These attributes have identical values for the 5 traces (2 groups): the data were sampled at 15 kHz, high-passed at 300 Hz and low-passed at 5 kHz.</p>
Cerebellum spiking data during simulated saccade control
<p>This repository contains data generated by simulating the cerebellum spiking neural network for saccade motor control. Please refer to the article at https://doi.org/10.1101/2022.03.14.483471.</p> <p>Please check the journal of PLOS computational biology for the published version of this article (inpress).</p> <p>The python scripts will generate plots from the simulation datasets. In order to do so, please unzip the datasets and put each of the data subfolders into the current folder along with the plotting scripts.</p> <p>The spiking neuronal circuit datasets have been generated using the NEST spiking neural network library (https://www.nest-simulator.org/), in .gdf format. Users can refer to the presented python scripts to understand how to read from and plot the data. Additionally, for interested users, the trained PF-PC synaptic weights from saccade simulations are also available as EXCEL files in the same dataset folders.</p> <p>In case of queries or any problems, please email me at the email id given in the article linked above.</p>
All-atom 500-nano seconds Molecular Dynamics Simulations of SARS-CoV-2 Spike Receptor-binding Domain bound with ACE2
<p>Data includes all of the trajectories (1000) of classical all-atom molecular dynamics (MD) simulations of of SARS-CoV2 Spike Protein/ACE2 complex (PDB ID: 6M0J). In order to decrease the size of the file only protein rajectories were provided. Simulation has been performed with Desmond. Protein was placed in the cubic boxes with explicit TIP3P water models that have 10.0 Å thickness from surfaces of protein. The system is neutralized by adding counter ions, and salt solution of 0.15M NaCl was also used to adjust the concentration of the systems. The long-range electrostatic interactions were calculated by the particle mesh Ewald method. A cutoff radius of 9.0 Å was used for both van der Waals and Coulombic interactions. The temperature was set as 310K initially, and Nose–Hoover thermostat was used for adjustment. Martyna–Tobias–Klein protocol was employed to control the pressure, which was set at 1.01325 bar. The time-step was assigned as 2.0 fs. The default values were used for minimization and equilibration steps, and finally 500 nano-seconds (ns) production run was performed for the simulation.</p>
Dynamics of SARS-CoV-2 spike protein in open and closed states and identification of key structural perturbations upon mutations
<p>The SARS-Cov-2 spike protein resides on the exterior surface of the coronavirus, and therefore, acts as the first point of contact that mediates cell attachment and fusion. During this process, it undergoes dramatic conformational changes upon host receptor binding. We are leveraging high-performance computing to identify these structural perturbations in wildtype and mutant spike protein models. The files contain structures from molecular dynamics simulations of closed SARS-Cov-2 spike protein embedded in POPC membrane.</p>
SARS-COV2 Spike Glycopeptide Mass-Retention Time PCDL database
<p>Contains accurate mass, HPLC retention time, peptide sequence, glycan structure and mass spectra for over 400 glycopeptides from elastase digestion of SARS-COV2 Spike antigen and receptor binding domain. The database is used as part of the Mass-Retention Time Fingerprinting method to characterise Spike glycans as described in the BioRxiv preprint “Identification, Mapping and Relative Quantitation of SARS-Cov2 Spike Glycopeptides by Mass-Retention Time Fingerprinting”</p>
Spike-ACE2 interaction overview
<p>UnityMol 3D model export related to FAIR sharing of molecular visualization experiences illustrated with COVID-19-related data. See our paper (to come)</p>
UnityMol COVID19 Spike protein 360 video
<p>A 360 degree video with a camera path through the COVID19 spike protein-ACE2 complex (example 1 of our paper on biorxiv), illustrating the use of specific cameras to export enriched media.</p> <p>NB: not all video players allow you to experience the 360 degree navigability. The youtube link should work fine.</p>
SIRAH-CoV2 initiative: Spike D614G mutation (introduced on PDB id:6XR8)
<p>This dataset contains the raw data of a coarse-grained molecular dynamics simulation of the D614G mutant of Spike protein from SARS-CoV-2. The initial coordinates correspond to the PDB structure 6XR8, where the coordinates of the side chain of Aspartate 614 were deleted to produce a Glycine. Missing loops were introduced with Swiss-Model (https://swissmodel.expasy.org). Simulations were performed using the SIRAH force field running with the Amber18 package at the Uruguayan National Center for Supercomputing (ClusterUY) under the conditions reported in <a href="https://pubs.acs.org/doi/10.1021/acs.jctc.9b00006">Machado et al. JCTC 2019</a>, adding 150 mM NaCl according to <a href="https://pubs.acs.org/doi/10.1021/acs.jctc.9b00953">Machado & Pantano JCTC 2020</a>. Glycan parameters correspond to those reported by <a href="http://doi.org/10.1101/2020.12.18.423446">Garay et at.</a>2020. </p> <p>The files spike_D614G_SIRAHcg_rawdata_0-2us.tar, spike_D614G_SIRAHcg_rawdata_2-4us.tar, spike_D614G_SIRAHcg_rawdata_4-6us.tar, contain all the raw information required to visualize (on VMD), analyze, backmap, and eventually continue the simulations using Amber18 or higher. Step-By-Step tutorials for running, visualizing, and analyzing CG trajectories using <a href="https://academic.oup.com/bioinformatics/article/32/10/1568/1743152">SirahTools</a> can be found at www.sirahff.com.</p> <p>Additionally, the file spike_D614G_SIRAHcg_prot_10us.tar contains only the protein coordinates, while spike_D614G_SIRAHcg_prot_10us_skip10ns.tar contains one frame every 10ns. Notice that these two files contain a 10-microsecond trajectory, while the raw data is limited to 6 microseconds because of size restrictions on the database. Raw data from microseconds 6 to 10 is available upon request (see below).</p> <p>To take a quick look at the trajectory:</p> <p>1- Untar the file spike_D614G_SIRAHcg_prot_10us_skip10ns.tar</p> <p>2- Open the trajectory on VMD using the command line:</p> <p>vmd spike_D614G_SIRAHcg_prot.prmtop spike_D614G_SIRAHcg_prot.ncrst spike_D614G_SIRAHcg_10us_skip10ns.nc -e sirah_vmdtk.tcl</p> <p>Note that you can use normal VMD drawing methods as vdw, licorice, etc., and coloring by restype, element, name, etc. </p> <p>This dataset is part of the SIRAH-CoV-2 initiative.</p> <p>For further details, please contact Pablo Garay (pgaray@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).</p>
Dataset for: Pre-pandemic artificial MERS analog of polyfunctional SARS-CoV-2 S1/S2 furin cleavage site domain is unique among spike proteins of genus Betacoronavirus
<table> <tbody> <tr> <th> </th> <td> <div> <h3><strong>Data File Descriptions and Methods</strong></h3> <ol> <li><strong>Data file 1 [betacov_matching_IPR042578.fasta]</strong>: Representative set of 2,465 betacoronavirus S protein overlapping homologous superfamily sequences retrieved in fasta format on 4 December 2022 from the InterPro repository at https://www.ebi.ac.uk/interpro/entry/InterPro/IPR042578/.<br><br></li> <li><strong>Data File 2 [betacov_matching_IPR042578_motif.fasta]</strong>: With Data File 1 as input, extracted 98,122 furin cleavage site (FCS) output motifs of 20 amino acids length, including overlapping and redundant sequences, produced with the FindFur algorithm with preset parameters as described by (Gu, 2020). FindFur as used was deposited on 15 December 2020 at the GitHub software repository at https://github.com/chwisteeng/FindFur.<br><br></li> <li><strong>Data File 3 [table_s1s2_hits_betacov_polyf.pdf]</strong>: Compiled summary table of sequence hits (PDF) of spike S1/S2 domains across genus <em>Betacoronavirus. </em>The compiled table of hits removed from Data File 2 sequences corresponding to spike protein fragments (incomplete length spike proteins as deposited at GenBank) and duplicates (redundant parts identically overlapping within the 20 amino acids motif windows), and then selected one sequence representative for multiple but identical sequences.<em> </em>Collection dates and geographical locations were retrieved from the NCBI Genbank protein database at https://www.ncbi.nlm.nih.gov/protein/. For SARS-CoV-2 spike variants, these data were also cross-validated with the SARS-CoV-2 lineage mutation tracker (Gangavarapu, 2023) available at https://outbreak.info which was based on extensive sequencing data from the global GISAID initiative (https://gisaid.org/). Solid lines (-) depict pat7 NLS, asterisks (*) O-glycosites, and circumflex (^) symbols FCS.<br><br></li> <li> <p><strong>Data File 4 [table_s1s2_hits_betacov_polyf.xlsx]</strong>: Compiled summary table of sequence hits (MS Excel) of spike S1/S2 domains across genus <em>Betacoronavirus. </em>The compiled table of hits removed from Data File 2 sequences corresponding to spike protein fragments (incomplete length spike proteins as deposited at GenBank) and duplicates (redundant parts identically overlapping within the 20 amino acids motif windows), and then selected one sequence representative for multiple but identical sequences.<em> </em>Collection dates and geographical locations were retrieved from the NCBI Genbank protein database at https://www.ncbi.nlm.nih.gov/protein/. For SARS-CoV-2 spike variants, these data were also cross-validated with the SARS-CoV-2 lineage mutation tracker (Gangavarapu, 2023) available at https://outbreak.info which was based on extensive sequencing data from the global GISAID initiative (https://gisaid.org/). Solid lines (-) depict pat7 NLS, asterisks (*) O-glycosites, and circumflex (^) symbols FCS.<br><br></p> </li> <li> <p><strong>Data File 5 [betacov_s1s2_nls_pat7_furin_psort.txt]: </strong>Nuclear localization signal (NLS) detection output for 5 representative betacoronavirus spike sequence domains, including the positive hits for pat7 in SARS-CoV-2 and for MERS-MA30 CoV. NLS predictions used the PSORT algorithm available as a webservice at https://wolfpsort.hgc.jp/ which is based on the work of Nakai and Horton (Nakai and Horton, 1999). Numbering refers to Data File 3 and Data File 4.<br><br></p> </li> <li> <p><strong>Data File 6 [betacov_s1s2_oglyc_netogly.txt]: </strong>Detection output for 5 representative betacoronavirus spike sequence domains tested for Thr/Ser O-glycosite residue pairs with the standard prediction software NetOGlyc4.0 (Steentoft et al., 2013) as available at https://services.healthtech.dtu.dk/services/NetOGlyc-4.0/. Positive hits have scores above 0.5. Numbering refers to Data File 3 and Data File 4.<br><br></p> </li> <li> <p><strong>Data File 7 [betacov_s1s2_nls_pat7_furin_blastp.txt]</strong>: Comprehensive sequence database searches using were performed using the NCBI protein BLAST (blastp) algorithm with webservice available at https://blast.ncbi.nlm.nih.gov/Blast.cgi?PAGE=Proteins. The following blastp search parameters and settings were used: Word size=2; Expect value=200000; Hitlist size=500; Gapcosts=9,1; Matrix=PAM30; Filter string=F; Genetic Code=1;Window Size=40; Threshold=11; Composition-based stats=0; Database Posted date=Jan 19, 2023 2:59 AM; Number of letters=17,117,563; Number of sequences=10,766; Entrez query: Includes: Betacoronavirus (taxid:694002); Excludes: SARS-CoV-2 (taxid:2697049). The six polyfunctional input query consensus motif sequences were TXXPR(K/H/R)XRSX and TXXPRX(K/H/R)RSX.</p> </li> </ol> <h3><strong>References</strong></h3> <p>Gu, C., 2020. FindFur: A Tool for Predicting Furin Cleavage Sites of Viral Envelope Substrates. Master’s Thesis, San Jose State University, CA, USA. doi: <a href="https://doi.org/10.31979/etd.4ahv-9jya">10.31979/etd.4ahv-9jya</a> </p> <p>Gangavarapu K, Latif AA, Mullen JL, Alkuzweny M, Hufbauer E, Tsueng G, Haag E, Zeller M, Aceves CM, Zaiets K, Cano M, Zhou X, Qian Z, Sattler R, Matteson NL, Levy JI, Lee RTC, Freitas L, Maurer-Stroh S; GISAID Core and Curation Team; Suchard MA, Wu C, Su AI, Andersen KG, Hughes LD. Outbreak.info genomic reports: scalable and dynamic surveillance of SARS-CoV-2 variants and mutations. Nat Methods. 2023. 20(4):512-522. doi: <a href="https://doi.org/10.1038/s41592-023-01769-3">10.1038/s41592-023-01769-3</a>.</p> <p>Nakai, K., Horton, P., 1999. PSORT: a program for detecting sorting signals in proteins and predicting their subcellular localization. Trends Biochem Sci 24, 34–36. doi: <a href="https://doi.org/10.1016/s0968-0004(98)01336-x">10.1016/s0968-0004(98)01336-x</a></p> <p>Steentoft, C., Vakhrushev, S.Y., Joshi, H.J., Kong, Y., Vester-Christensen, M.B., Schjoldager, K.T.-B.G., Lavrsen, K., Dabelsteen, S., Pedersen, N.B., Marcos-Silva, L., Gupta, R., Bennett, E.P., Mandel, U., Brunak, S., Wandall, H.H., Levery, S.B., Clausen, H., 2013. Precision mapping of the human O-GalNAc glycoproteome through SimpleCell technology. EMBO J 32, 1478–1488. doi: <a href="https://doi.org/10.1038/emboj.2013.79">10.1038/emboj.2013.79</a></p> </div> </td> </tr> </tbody> </table>
Analysis of the interacting residues between wild type SARS-CoV-2 spike protein and natural ligand hACE2, as well as three engineered alternative ligands
<p>The analysis of residue interactions between the SARS-CoV-2 spike protein and its natural (hACE2 <sup>1</sup>) and engineered binders P17 Fab <sup>2</sup>, Ty1 VHH <sup>3</sup> and LCB1 peptide <sup>4</sup> reveals that glutamine, serine and especially tyrosine residues on the ligand side are more frequent and influence spike binding efficiency, and that spike residues Glu484, Phe486, Tyr489 and Gln493 are more recurrent targets for interactions with ligands. The list of residues establishing contacts between the wild type structure of the SARS-CoV-2 spike protein and the binders defined above are described in Table 1. In Figure 1, the frequency and type of amino acids that interact with each spike residue is illustrated.</p>
Identifying and profiling structural similarities between Spike of SARS-CoV-2 and other viral or host proteins with Machaon - Pre-computed features for replication
<p>Machaon's computed features that were used in the structural comparisons with Spike protein.</p> <p>DATA_PDBS_vir_whole_1-3.zip files are parts of a single folder.</p> <p> </p>
Event-Based Velocity Prediction for Spiking Neural Networks
<p>This dataset is intended to be used to predict the velocity based on the event pixels present in the data, given in (t, x, y, p) format alongside a ground truth velocity reading. A novel dataset using people and various objects moving in front of an RGB video camera was created. The positions of each entity and the associated times were captured with a Vicon motion tracking system. These two types of data were calibrated so that the movement in the video matched the measurements recorded by the Vicon system. The types of data collected include two different people carrying a calibrated Vicon Active Wand and moving around the room, a Lambda aerial robot with motion tracking markers that flew around the room, a box with motion tracking markers that were tossed back and forth in the air, and the same box was slid across the floor. The video recording was simulated as event camera data. Each pixel changes state independently of all the other pixels. The Open Event Camera Simulator (ESIM) from the Robotics and Perception Group at the University of Zurich and ETH Zurich is used. The event camera simulator used, ESIM, allows for accurate event simulation data. The ground truth velocities were calculated from the position and timestamps recorded by the Vicon system.</p>
Data for conductance-based simulations of "Cortical oscillations support sampling-based computations in spiking neural networks"
<p>This repository contains the full data generated by the conductance-based simulations described in: <a href="https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1009753">Cortical oscillations support sampling-based computations in spiking neural networks</a>. The code is accessible via <a href="https://doi.org/10.5281/zenodo.5512526.">this repository</a>.</p>
Detection of Submicron- and Nanoplastics Spiked in Environmental Fresh- and Saltwater with Raman Spectroscopy
<p>ABSTRACT</p> <p>Detection of small plastic particles in environmental water samples has been a topic of increasing interest in recent years. A multitude of techniques, such as variants of Raman spectroscopy, have been employed to facilitate their analysis in such complex sample matrices. However, these studies are often conducted for a limited number of plastic types in matrices with relatively little additional materials. Thus, much remains unknown about what parameters influence the detection limits of Raman spectroscopy for more environmentally relevant samples. To address this, this study utilizes Raman spectroscopy to detect six plastic particle types; 161 and 33 nm polystyrene, < 450 nm and 36 nm poly(ethylene terephthalate), 121 nm polypropylene, and 126 nm polyethylene; spiked into artificial saltwater, artificial freshwater, North Sea, Thames River, and Elbe River water. Overall, factors such as plastic particle properties, water matrix composition, and experimental setup were shown to influence the final limits of detection.</p>
Ground truth recordings for validation of spike sorting algorithms
<p><strong>Ground-truth recordings for validation of spike sorting algorithms</strong><br> </p> <p>This datasets is composed of simultaneous loose patch recordings of Ganglion Cells in mice retina, combined with dense extra-cellular recordings (252 channels). The details of the dataset can be found here <a href="https://elifesciences.org/articles/34518">https://elifesciences.org/articles/34518</a></p> <p><strong>Probe layout</strong></p> <p>The probe layout can be found as mea_256.prb. This is a 16x16 Multi Electrode Array with 30um spacing. Only 252 channels are extra-cellular signals, and the 4 corners are devoted to triggers/sync/juxta.</p> <p><strong>Struture of the data</strong></p> <p>In this dataset, you will find several individual recordings, at max 5min long each (but please do not hesitate to contact us if interested by longer recordings). The extra-cellular data are saved as 16bits unsigned integer, with a variable offset at the beginning of the file. The value of this offset is given, for every datafile, in the additional text file (padding value (see following for more details)). The files have already been filtered with a Butterworth filter of order 3 with a cut-off frequency at 100Hz</p> <p><strong>Structure of a given dataset</strong></p> <p>Please read carefully the following to understand how to load and perform spike sorting with the data. In every .tar.gz file, you will find:</p> <ul> <li> a jpg image, displaying a small chunk of the juxta-cellular signal (top left), with detected peaks and threshold. The extra-cellular spike triggered waveform, across all channels, for the juxta-spike times (top right). In the bottom, you can see the juxta-cellular spikes, for all the detected triggers (left), and on the right the voltage on the channel where the Spike Triggered Average of the extra-cellular waveform is peaking the most.</li> <li>a file .juxta.raw, as float32, with the juxta-cellular trace at 20kHz, no data offset</li> <li>a file .raw, as uint16, with the extra-cellular signals recorded for 256 channels at a sampling rate of 20kHZ. In fact, only 252 channels are extra-cellular signals, the 4 corners of the arrays are devoted to juxta-cellular and sync signals (see probe layout mea_256.prb)</li> <li>a file .triggers.npy containing the spike times of the juxta-cellular spikes, detected using a threshold of k.MAD. The exact value of k can vary on a per dataset basis, and is written in the .txt file (threshold)</li> <li>a .txt file describing some information for a given dataset, such as the threshold value used to detect the spikes, the channel in the raw file where the juxta-cellular signal is located, the minimal value of the peak for the STA (and on which channel it is located), and the header size to read the raw data</li> <li>a .params file, if you want to analyze the data with SpyKING CIRCUS</li> </ul> <p><strong>How to load the raw data in numpy</strong></p> <pre><code class="language-python">#Using the offset value from the txt file, we can load the data with memmap arrays data=numpy.memmap('mydata.raw', dtype='uint16', offset=offset, mode='r') data=data.reshape(len(data)//256, 256) #Then for example, to display the first second of channel 0 one_channel = data[:20000, 0].astype('float32') #If we want to center data around 0 one_channel -= 2**15 - 1 #And if we want to display data in micro volt, we must use the gain factor of 0.1042 provided in the header one_channel *= 0.1042</code></pre> <p> </p>
MB2017: Artificial spiking neural data with ground truth
<p>This dataset comprises simulated extracellular spiking neural signals, for which the activity of the active neurons is known. These data can thus be used to test spike sorting algorithms.</p> <p>This dataset has been generated for the study reported in:</p> <p>Bernert M, Yvert B (2018) An attention-based spiking neural network for unsupervised spike-sorting. International Journal of Neural Systems, https://doi.org/10.1142/S0129065718500594</p> <p>Please cite this paper as a reference.</p>
X-ray diffraction data for SARS-CoV2 spike glycoprotein N-terminal heptad repeat domain + SARS-CoV2(QEYKKEKE)
<p>X-ray diffraction dataset for SARS-CoV2 spike glycoprotein N-terminal heptad repeat domain + SARS-CoV2(QEYKKEKE) collected at the AMX beamline (17-ID-1) at the National Synchrotron Lightsource II, Brookhaven National Laboratory, Upton, NY, USA.</p> <p>Final XDS.INP file generated by autoPROC.</p> <p>Serialized request document for vector collection from LSDC.</p> <p>KB mirrors</p> <p>Detector: EigerX9M (Si)</p> <p>Approx. photon flux at 13475eV: 4E12 ph/s</p> <p>Approx. beam size: 5 x 7 um</p>
Molecular Dynamics Simulation of SARS-CoV-2 Spike Protein
<p>Trajectory data corresponding to the manuscript, tentatively titled "Distant Residues Modulate the Conformational Opening in SARS-CoV-2 Spike Protein"</p> <p>Authors: Dhiman Ray, Ly Le, Ioan Andricioaei</p> <p>Affiliation: University of California Irvine, USA</p> <p>Description: Multiple unbiased simulations of 40 ns were performed for the SARS-CoV-2 spike protein. Frames are saved at 50 ps interval. The initial structures were generated from umbrella sampling simulation starting from PDB ID: 6VSB and 6VXX. The index at the end of filename stands for the umbrella sampling window from which the trajectory was initiated. The indices are not continuous as not all the umbrella sampling windows were used to start trajectories. Additionally 3 trajectories, each of length 80 ns, are included for the closed, partially open and fully open state. The topology is provided as a PDB file ("spike_dry.pdb").</p> <p>The trajectories are for the spike head only structure obtained from the CHARMM-GUI Covid-19 archive. No solvent or ions are included in the trajectory or the topology.</p> <p>Update: Additional trajectories and PDB files for D614G mutant added. Each trajectory is 40 ns long. The PDB files are named 6VXX_mutant_dry.pdb and 6VSB_mutant_dry.pdb for the closed and partially open state.</p> <p>Pre-print available: https://doi.org/10.1101/2020.12.07.415596</p>
MD simulations of SARS-CoV-2 Spike Protein under static electric fields
<p>This dataset contains trajectories corresponding to all-atom MD simulations of segments of the SARS-CoV-2 Spike Protein, and in-silico mutations, under the influence of moderate external electric fields. The final structures of some of the simulations were used to perform in-silico docking with ACE2 receptor to evaluate the effect of comformational changes (docking was perform with PyDOCK).</p> <p>The file trajectories_6vsb_dt1ns.zip contains trajectories of simulations that were performed on a segment of the Protein Data Bank ID 6VSB comprising RBD, SD1 and SD2. The file trajectories_6m0j_dt1ns.zip correspond to the RBD in Protein Data Bank ID 6M0J. The file trajectories_in-silico_mutations_dt1ns.zip correspond to simulations performed on in-silico generated mutations following the mutations corresponding to WHO Variants of Concern UK, South Africa and Brazil. In all cases, simulations were performed at different electric field intensities ranging between 10<sup>4</sup> V/m and 10<sup>7</sup> V/m, with an extra short simulation under very high intensity (10<sup>9</sup> V/m). The file docked_structures_6m0j.zip contains the 100 best scored docked structures for each case as the output of PyDOCK.</p> <p>Trajectories are stored in GROMACS compressed trajectory file format (.xtc), downsampled to a 1ns timestep. Individual trajectories length are between 300 nanoseconds and 1 microsecond. In-silico docked structures are in PDB format. See linked preprint for more details.</p>
Free energy simulations of receptor-binding domain opening in the SARS-CoV-2 spike indicate a barrierless transition with slow conformational motions
<p>This online data set accompanies the manuscript entitled "Free energy<br> simulations of receptor-binding domain opening in the SARS-CoV-2 spike<br> indicate a barrierless transition with slow conformational motions."</p> <p>The dataset is composed of the following files:</p> <p>* pmf0-now.dcd -- pmf63-now.dcd : molecular dynamics trajectory frames in<br> each of the 64 umbrella sampling windows, from which water has been<br> removed to save space</p> <p>* s1am_0-now.pdb -- s1am_63-now.pdb : initial coordinates in each of the 64<br> umbrella sampling windows, from which water has been removed,<br> corresponding to the trajectory data above</p> <p>* view -- Visual Molecular Dynamics command script to load a trajectory, <br> e.g., in Linux, use "vmd -e view"</p> <p>* s1am_0-cg.dcd -- s1am_63-cg.dcd : molecular dynamics<br> trajectory frames in each of the 64 umbrella sampling windows, coarse-grained to<br> 1 bead per residue.</p> <p>* s1am_0-cg.pdb -- s1am_63-cg.pdb : initial coordinates in each of the 64<br> umbrella sampling windows, corresponding to the coarse-grained trajectory<br> data above.</p> <p>* viewcg -- Visual Molecular Dynamics command script to load a<br> coarse-grained trajectory, e.g., in Linux, use "vmd -e viewcg"</p> <p>* 0readme -- brief instructions on how to view the trajectories</p> <p>* colors.vmd -- utility script for VMD</p> <p>* covmacros.vmd -- VMD script to define coronavirus spike subdomains</p> <p>* fe.zip -- ZIP archive that contains data and Matlab analysis files to<br> reproduce the free energy profiles</p> <p>* diff.zip -- ZIP archive that contains data and Matlab analysis files to<br> reproduce the diffusion and mean first passage times calculations</p> <p>* pca-qha.zip -- ZIP archive that contains the data and Matlab analysis files<br> to compute the autocorrelation functions of trajectory displacements<br> along principal/quasiharmonic modes</p> <p>Each ZIP archive contains a "0readme" file with brief instructions, and also the <br> results of the calculations<br> </p>
ScienceDex guides
Understand access before you commit
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.