Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
691
datasets available to search
ShareScore release 0.7.1
Dataset results
691 results for “Molecular dynamics”
Prediction of ternary complex structures using molecular dynamics and proteomics
<p>Source code and structural PDBs that went into the Prediction of ternary complex structures using molecular dynamics and proteomics paper.</p>
Simulation input files and analysis scripts for "Optimal bond-constraint topology for molecular dynamics simulations of cholesterol"
<p>Simulation input files and analysis scripts for "Optimal bond-constraint topology for molecular dynamics simulations of cholesterol".</p> <p>See ... for details.</p>
Ligand Field Molecular Dynamics Simulation of Pt(II)-Phenanthroline Binding to N-Terminal Fragment of Amyloid-beta Peptide
<p>DL_POLY Classic input and output files for 10 MD simulations: 5 of free peptide, 5 with Pt(phen)</p>
Molecular dynamics simulations of a4b2 nAChR receptor with epibatidine
<p>Molecular dynamics simulation trajectories of a4b2 nAChR receptor widetype and mutations with epibatidine</p>
Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning
<p>This zip file contains datasets for training Behler-Parrinello neural networks using the n2p2 software. Both DFT and VQE training sets are given for both the water monomer and dimer dataset.</p>
Input files for molecular dynamics simulations of holo CaM tagged with Alexa Fluor 488 and Texas Red dyes using Amber20
<p>Here we share the input files for molecular dynamics simulations of holo CaM tagged with Alexa Fluor 488 and Texas Red dyes using Amber20, as well as the TrESP charges used in TrESP-MMPol electronic coupling calculations of FRET properties. Links to the TrADA tool used to derive TrESP charges and the Trespcoup software used to compute electronic couplings for FRET are indicated below:</p> <div> <div> <div> <p>Cupellini, L., Jurinovich, S., & Mennucci, B. (2024). TraDA - Transition Density Analyzer. Zenodo. https://doi.org/10.5281/zenodo.10966411</p> <p>Cupellini, L., Lipparini, F., & Cignoni, E. (2024). trespcoup - Software to compute TrEsp couplings. Zenodo. https://doi.org/10.5281/zenodo.10966391</p> </div> </div> </div>
MDD-Molecular Dynamics Dataset: Collection of protein-ligand complex simulations
<p>Dataset is part of the paper: https://chemrxiv.org/engage/chemrxiv/article-details/664c73f6418a5379b0de8152.</p> <p>This dataset consists of molecular dynamics (MD) simulations of 862 unique protein-ligand complexes, covering a wide range of protein families and diverse chemical classes of ligands. It is derived from publicly available repositories and represents the largest single source of MD simulations to date.</p> <p>All protein-ligand complexes included in the dataset were prepared following a standardized protocol. Missing atoms in the protein structures were added using the PDBFixer tool. The protein targets were parameterized using the AMBER99SB-ILDN force field, while ligands were parameterized with the ANTECHAMBER module within the ACPYPE tool. Ligand partial charges were determined to match the quantum-mechanically generated electrostatic potential via the Restrained Electrostatic Potential (RESP) method, and the remaining parameters were set using the GAFF2 force field. The molecular dynamics simulations were performed using GROMACS. The simulations were configured in a cubic simulation box with periodic boundary conditions and employed a TIP3P water model within an electrostatically neutral environment. The simulation protocol included an initial minimization cycle, followed by temperature equilibration in the NVT ensemble and pressure equilibration in the NPT ensemble. Production simulations were conducted over a period of 200 ns, with a timestep of 100 ps.</p> <p>Constructing a large, representative set of MD simulations poses challenges due to the high computational costs and complexities associated with preparing molecular systems. Moreover, given the limited number of suitable training examples (complexes) and the large volume of MD data from each simulation, careful filtering and feature selection are crucial. This dataset is valuable for exploring how molecular dynamics simulation data can be integrated with protein-ligand binding affinity prediction tasks, an essential component of in silico drug discovery pipelines. MD simulations, in particular, offer a dynamic view by illustrating the temporal interactions within protein-ligand complexes, potentially providing additional insights for affinity and specificity estimates.</p>
Alpha1-antitrypsin molecular dynamics simulations
<p>The zip archive contains molecular dynamics trajectories and related files organized into two main directories: ED for essential dynamics and MD for standard molecular dynamics. Each folder contains two simulations (ed1 and ed2 subfolders of ED; md1 and md2 subfolders for MD).</p> <p>Reference structures, corresponding to the beginning of each simulation are given both as GROMACS gro files and as pdb files. Trajectories are in the xtc GROMACS format, which can be loaded for visualization both in VMD and in Pymol.</p> <p> </p>
Spatio-temporal learning from molecular dynamics simulations for protein-ligand binding affinity prediction
<p>This Zenodo repository provides comprehensive resources for the paper titled "Spatio-temporal learning from molecular dynamics simulations for protein-ligand binding affinity prediction" published on <a href="https://academic.oup.com/bioinformatics/article/41/8/btaf429/8238154">Bioinformatics</a>. We created a dataset of 63,000 molecular dynamics simulations by performing 10 simulations of 10 ns on 6,300 complexes. Neural networks were developed to learn from this data in order to predict the binding affinities of protein-ligand complexes. The implementation of these neural networks are available on <a href="https://github.com/ICOA-SBC/MD_DL_BA" target="_blank" rel="noopener">github</a>. Our collection includes training/benchmark datasets, trained statistical models, and results on test sets (CSV & PDF files).</p> <p> </p> <p><strong>Training/benchmark datasets:</strong></p> <p>Training, validation and test sets are provided to train and evaluate the following neural networks:</p> <ul> <li>Pafnucy, Proli and Densenucy without MD data augmentation (dataset file names contain "initial")</li> <li>Pafnucy, Proli and Densenucy with MD data augmentation (dataset file names contain "MDDA")</li> <li>Pafnucy with/without MD data augmentation and Proli and Densenucy with MD data augmentation were also evaluated on the fep test set (test set file name contain "fep")</li> <li>Timenucy and Videonucy using spatiotemporal learning methods (dataset file names contain "4D")</li> <li>Pafnucy without MD data augmentation and on a reduced training set (dataset file names contain "reduced")</li> </ul> <p>For each training methodology (MD data augmentation and spatiotemporal learning), we provide the data for the whole complex, only the ligand or only the protein. Additionally for spatiotemporal learning, we provide the data with only the ligand using the tracking mode.</p> <p> </p> <p><strong>Statistical models:</strong></p> <p>We provide the models trained with Pafnucy, Proli, Densenucy, Timenucy and Videonucy. Each models were trained in 10 replicates. </p> <p>For Pafnucy, Proli, Densenucy, we provide the models trained with random and systematic rotations, as well as with or without MD data augmentation.</p> <p>For Proli, Densenucy, Timenucy and Videonucy, we provide the models trained on the whole complex, only the ligand or only the protein.</p> <p>For Pafnucy we also provide the models trained on the reduced set (5932 complexes).</p> <p> </p> <p><strong>Results on test sets (CSV & PDF files):</strong></p> <p>We provide the predictions on the PDBbind v.2016 core set.</p> <ul> <li>For spatiotemporal learning methods (Timenucy and Videonucy), there are predictions for only 83 complexes, as we did not perform simulations on the whole test set.</li> <li>For models trained with MD DA, predictions were carried on the crystallographic structures as well as on the frames extracted from the simulations performed on the test set (augmented test).</li> </ul> <p>Results on the FEP dataset are also provided for Pafnucy, Proli and Densenucy.</p> <p> </p> <p>The Raw MD data (~4.5 To) are stored, and can be visualized/downloaded, on the <a href="https://mdposit.mddbr.eu/#/browse?search=MDBind">MDDB</a>.</p> <p>This work was performed using HPC resources from GENCI-IDRIS (Grant 2021-A0100712496 & 2022-AD011013521) and CRIANN (Grant 2021002).</p>
Molecular dynamics simulations of 20 complexes from the Protein-Protein Docking Benchmark
<p>We selected 20 complexes from the Protein-Protein Docking Benchmark 5.0 dataset based on structure resolution and parameterization difficulty. For each complex, we conducted a standard 1 µs-long molecular dynamics (MD) simulation in the NPT ensemble (at 1 atm and 300 K, following a 2 ns NVT equilibration) for the bound receptor, unbound receptor, bound ligand and unbound ligand. We set up all systems using Amber ff14SB<sup> </sup>and its recommended TIP3P water model, running MD simulations with Amber 16. For the 80 (single chain structure) MD, we sampled 500 frames for each simulation and computed the average prediction confidence.</p>
Impact of the unimodal molar mass distribution on the mechanical behavior of polymer nanocomposites below the glass transition temperature: A generic, coarse-grained molecular dynamics study - dataset
<p>Abstract:<br>from [1]</p> <p>Polymer nanocomposites (PNCs) have shown great potential to meet the ever-growing requirements of modern engineering applications. Nowadays, molecular dynamics (MD) simulations are increasingly employed to complement experimental work and thereby gain a deeper understanding of the complex structure–property relations of PNCs. However, with respect to the thermoplastic’s mechanical behavior, the role of its average molar mass is rarely addressed, and many MD studies only consider uniform (monodispersed) polymers. Therefore, this contribution investigates the impact that and the dispersity Đ have on the stiffness and strength of PNCs through coarse-grained MD. To this end, we employed a Kremer–Grest bead–spring model and observed the expected increase in the mechanical performance of the neat polymer for larger . Our results indicated that the unimodal molar mass distribution does not impact the mechanical behavior in the investigated dispersity range Đ. For the PNC, we obtained the same -dependence and Đ-independence of the mechanical properties over a wide range of filler sizes and contents. This contribution proves that even simple MD models can reproduce the experimentally well researched effect of the molar mass. Hence, this work is an important step in understanding the complex structure–property relations of PNCs, which is essential to unlock their full potential.</p> <p>Contact:</p> <p>Maximilian Ries<br>Institute of Applied Mechanics<br>Friedrich-Alexander-Universität Erlangen-Nürnberg<br>Egerlandstr. 5<br>91058 Erlangen</p> <p>Software:</p> <p>All MD simulations were performed with LAMMPS [2,3], version: 23 Oct 2022 / 20220623</p> <p>Compiled with<br>Compiler: GNU C++ 11.2.0 with OpenMP not enabled<br>C++ standard: C++11</p> <p>Active compile time flags:<br>-DLAMMPS_GZIP<br>-DLAMMPS_SMALLBIG</p> <p>Installed packages:<br>CLASS2 DPD-BASIC EXTRA-DUMP INTEL KSPACE MANYBODY MC MISC MOLECULE MOLFILE MPIIO NETCDF OPT PERI</p> <p>Polymer and polymer composite samples generated with self-avoiding random-walk algorithm [4]</p> <p>Post-processing Matlab R2019b</p> <p>License:</p> <p>Creative Commons Attribution 4.0 International</p> <p>Context:</p> <p>Data set supplementing journal paper:</p> <p>[1] M. Ries, L. Laubert, P. Steinmann, & S. Pfaller, “Impact of the unimodal molar mass distribution on the mechanical behavior of polymer nanocomposites below the glass transition temperature: A generic, coarse-grained molecular dynamics study,” European Journal of Mechanics - A/Solids, vol. 107, p. 105 379, 2024.</p> <p>Content:</p> <p>structure of data set:</p> <p> -01_neat <br> containing the neat polymer simulations<br> -01_uniform<br> containing samples with uniform chain lengths<br> -02_distributed<br> containing samples with distributed chain lengths<br> -100-dist<br> samples with mean molar mass 100<br> -200-dist<br> samples with mean molar mass 200<br> -02_PNC<br> containing the polymer nanocomposite simulations<br> -01_uniform<br> containing samples with uniform chain lengths<br> -T_0.2<br> simulations at temperature 0.2<br> -T_0.3<br> simulations at temperature 0.3<br> -T_0.4<br> simulations at temperature 0.4<br> -02_distributed<br> containing samples with distributed chain lengths<br> -T_0.2<br> simulations at temperature 0.2<br> -T_0.3<br> simulations at temperature 0.3<br> -T_0.4<br> simulations at temperature 0.4<br> </p> <p>naming convention for simulation folders</p> <p> - neat polymer simulations<br> example: GTP_UT_num_chains-80_num_beads_per_chain-500-8<br> * num_chains: number of polymer chains<br> * num_beads_per_chain: molar mass (chain length)<br> * distribution: standard deviation of gauss distribution govering dispersity<br> * "trailing number": batch number of sample<br> <br> - polymer nanocomposite simulations<br> example: GTP_rF-5_nF-10_chainlen-5_7-T_0.2<br> * rF: nanofiller radius<br> * nF: number of nanofillers<br> * chainlen: molar mass (chain length)</p> <p> </p> <p>Each simulation directory contains:</p> <p> lammps input file (*.in) of the specific simulation</p> <p> data file (*.data) containing the initial sample configuration</p> <p> input.prm: input parameters of the specific simulation (read by the input file)</p> <p> meta.info: meta data of the specific simulation run</p> <p> LAMMPS_out:<br> simulation results (lammps thermo_out) in tabulated form, an overview of columns is given below</p> <p> thermo_out.Dat: raw output </p> <p> thermo_out_SG.Dat: smoothed output (Savitzky-Golay filter)</p> <p> thermo_out_STD.Dat: standard deviation of raw output</p> <p>Output quantities (columns of *.Dat files):<br>Please note that the normalized Lennard-Jones unit set is used, so all quantities are normalized to fundamental mass, length, energy, time and the Boltzmann constant. Thus all entries are unitless [1].</p> <p> Step: time step </p> <p> Time: time </p> <p> TotEng: total energy </p> <p> PotEng: potential energy</p> <p> KinEng: kinetic energy </p> <p> E_pair: pair energy </p> <p> E_bond: bond energy </p> <p> E_angle: angle energy </p> <p> E_dihed: dihedral energy </p> <p> Temp: temperature</p> <p> Press: hydrostatic pressure</p> <p> Pxx: xx component of pressure tensor </p> <p> Pyy: yy component of pressure tensor </p> <p> Pzz: zz component of pressure tensor </p> <p> Pxy: xy component of pressure tensor</p> <p> Pxz: xz component of pressure tensor</p> <p> Pyz: yz component of pressure tensor</p> <p> Volume: volume of simulation box </p> <p> Lx: box length in x direction </p> <p> Ly: box length in y direction </p> <p> Lz: box length in z direction </p> <p> Density: density </p> <p> c_RG: radius of gyration scalar </p> <p> c_RG[1]: squared radius of gyration tensor (xx component) </p> <p> c_RG[2]: squared radius of gyration tensor (yy component) </p> <p> c_RG[3]: squared radius of gyration tensor (zz component) </p> <p> c_RG[4]: squared radius of gyration tensor (xy component) </p> <p> c_RG[5]: squared radius of gyration tensor (xz component) </p> <p> c_RG[6]: squared radius of gyration tensor (yz component) </p> <p> c_bondave[1]: bond energy averaged over all atoms </p> <p> c_bondave[2]: bond distance averaged over all atoms </p> <p> c_bondave[3]: squared bond distance averaged over all atoms </p> <p> c_angleave[1]: angle energy averaged over all atoms </p> <p> c_angleave[2]: angle averaged over all atoms degree</p> <p> c_angleave[3]: cosine of angle </p> <p> c_angleave[4]: squared cosine of angle </p> <p> c_MSD[1]: mean squared displacement x-direction </p> <p> c_MSD[2]: mean squared displacement y-direction </p> <p> c_MSD[3]: mean squared displacement z-direction </p> <p> c_MSD[4]: total mean squared displacement </p> <p> c_COM[1]: x coordinate of center of mass </p> <p> c_COM[2]: y coordinate of center of mass </p> <p> c_COM[3]: z coordinate of center of mass </p> <p> v_strain_xx: xx component of engineering strain tensor </p> <p> v_strain_yy: yy component of engineering strain tensor </p> <p> v_strain_zz: zz component of engineering strain tensor </p> <p> v_vMisesequivstress: von Mises equivalent stress </p> <p> v_Cauchy_xx: xx component of stress tensor </p> <p> v_Cauchy_yy: yy component of stress tensor</p> <p> v_Cauchy_zz: zz component of stress tensor</p> <p> v_Cauchy_xy: xy component of stress tensor </p> <p> v_Cauchy_xz: xz component of stress tensor </p> <p> v_Cauchy_yz: yz component of stress tensor </p> <p> v_strain_xy: xy component of engineering strain tensor </p> <p> v_strain_xz: xz component of engineering strain tensor </p> <p> v_strain_yz: yz component of engineering strain tensor </p> <p>References:</p> <p>[1] M. Ries, L. Laubert, P. Steinmann, & S. Pfaller, “Impact of the unimodal molar mass distribution on the mechanical behavior of polymer nanocomposites below the glass transition temperature: A generic, coarse-grained molecular dynamics study,” European Journal of Mechanics - A/Solids, vol. 107, p. 105 379, 2024.</p> <p>[2] S. Plimpton, “Fast parallel algorithms for short-range molecular dynamics,” Journal of computational physics, 1995, 117, 1-19.</p> <p>[3] A. P. Thompson et al., “LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales,” Computer Physics Communications, vol. 271, p. 108171, 2022.</p> <p>[4] J. Roksvaag, M.Ries . “A fast self-avoiding random walk algorithm (SARW) for generic thermoplastic polymers and nanocomposites”, manuscript in preparation</p>
PyRAMD scheme: a protocol for computing the infrared spectra of polyatomic molecules using ab initio molecular dynamics
<p>Here are illustrative examples of how to compute molecular-dynamics-based vibrational infrared spectra of polyatomic molecules using PyRAMD software.</p> <p>The dataset includes the version of the software used (PyRAMD from https://gitlab.desy.de/denis.tikhonov/pyramd, obtained July 15, 2024) for running molecular dynamics (MD) and various examples of MD simulations that illustrate various analysis issues. The large-time-step correction applicability is shown with methane (CH4) as an example. The applicability of the regularized least-squares spectral analysis is demonstrated in the case of carbon dioxide (CO2). The scale factors for the MD are obtained using water, ammonia, methane, ethane, methylamine, and methanol as the training set of molecules. The scale factors were obtained at the BLYP-D3(BJ)/6-31G, PBE-D3(BJ)/6-31G, and PBEh-3c levels of theory. The whole procedure was demonstrated with protonated methane as a test case.</p>
Molecular dynamics simulation trajectory data for "Permeability and ammonia selectivity in aquaporin TIP2;1: linking structure to function"
<p>Trajectories and input files corresponding to entries in Supplementary Table S1.</p>
Molecular dynamic trajectory for the article "The Binding Mechanism between Inositol Phosphate (InsP) and the Jasmonate Receptor Complex: A Computational Study"
<p>Molecular dynamic trajectory preparation file of Jasmonate receptor complex. We set up six systems. </p> <p>Each system contains PSF file and PDB file.</p>
Metal Binding to Amyloid Beta 1-42: A Ligand Field Molecular Dynamics Study
<p>DL_POLY Classic inputs and trajectories (PDB format) for 3 x free, Cu and Pt simulations</p>
Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study- Part 3
<p>Trajectories and input files for the simulations of the Rbfox·pre-miR20b complex.</p>
Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study- PART 2
<p>Trajectories and input files of the simulations of the free pre-miR20b.</p>
Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study-PART 7
<p>Simulations of the Rbfox*-miR20b and of the Rbfox-mir20b* complexes.</p>
Molecular dynamics simulations of lipid bilayers containing POPC and POPS with the lipid17 force field, NaCl and KCl salt concentrations
<p>Classical molecular dynamics simulations of various mixtures of POPC:POPS lipid bilayers in water solution at various NaCl, KCl and CaCl2 concentrations, with Na+ counterions (and K+ counterions when noted with "_KCl" suffix).</p> <p>Lipid17 force field parameters used for lipids, TIP3p water model and Dang ions.</p> <p>The file names report the number of additional cations.</p> <p>simulations performed with Gromacs 2018.0 (*.xtc files)</p> <p>simulation length 1000 ns = 1 microsecond</p> <p>temperature 298 K</p> <p>Gromacs simulation setting is in the file npt_lipid_bilayer.mdp</p>
Molecular dynamics simulations of lipid bilayers containing POPC and POPS with the lipid17 force field and ff99 ions
<p>Classical molecular dynamics simulations of various mixtures of POPC:POPS lipid bilayers in water solution at various NaCl, KCl and CaCl2 concentrations, with Na+ counterions (and K+ counterions when noted with "_KCl" suffix).</p> <p>Lipid17 force field parameters used for lipids, TIP3p water model and ff99 ions.</p> <p>The file names report the number of additional cations.</p> <p>simulations performed with Gromacs 2018.0 (*.xtc files)</p> <p>simulation length 1000 ns = 1 microsecond</p> <p>temperature 298 K</p> <p>Gromacs simulation setting is in the file npt_lipid_bilayer.mdp</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.