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.
418
datasets available to search
ShareScore release 0.9.0
Dataset results
418 results for “Dimerization”
GWALP_dimer_micelle_70SDS_CHARMM_310K_Na_Neut_OPC_replica5_disordered
<p>GWALP_dimer_micelle_70SDS_CHARMM_310K_Na_Neut_OPC_replica5_disordered</p>
GWALP_dimer_micelle_70SDS_CHARMM_310K_Na_Neut_OPC_replica3_ordered
<p>GWALP_dimer_micelle_70SDS_CHARMM_310K_Na_Neut_OPC_replica3_ordered</p>
GWALP_dimer_micelle_70SDS_CHARMM_310K_Na_Neut_OPC_replica2
<p>GWALP_dimer_micelle_70SDS_CHARMM_310K_Na_Neut_OPC_replica2</p>
High accuracy QM data for dimers of water with self, Cl- ion, Na+ ion, Li+ ion, acetate ion, acetamide, and n-methylacetamide
<p>The dataset is the large dataset of quantum-mechanically calculated dimers. QM calculated dimers of water with itself, Cl- ion, Na+ ion, Li+ ion, acetate ion, acetamide, n-methyl-acetamide. This is a subset of dimers that has been used in the published work: <a href="https://doi.org/10.1021/jacs.3c07628">https://doi.org/10.1021/jacs.3c07628</a> . Total count of all the dimers is around 535 thousand configurations. The dimer energetics were calculated with silver standard and using counter-poise correction. The silver standard is MP2/CBS energies calculated and by extrapolating MP2/aug-cc-pvtz->MP2/aug-cc-pvqz + post-mp2 correction CCSD(T)/aug-cc-pvdz-MP2/aug-cc-pvdz. The configurations of dimers are presented in .hin format. Description of the hin format is here (https://wiki.jmol.org/index.php/File_formats/Formats/HIN). All coordinates in the hin files are in the angstrom units. Each hin file has two comment tags that describe energies of this configurations:</p> <p>1) ";conf-ccmp2-EnergyDimer(KCAL/MOL)" - which is the total silver standard energy in kcal/mol units</p> <p>2) ";conf-CCSDt-mp2-correction-added-to-EN-and-DS(KCAL/MOL)" - which is the post-mp2 correction =CCSD(T)/aug-cc-pvdz-MP2/aug-cc-pvdz</p>
Data for: Thermodynamics of the gas-phase dimerization of formic acid: fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels
<p>We provide data files needed to reproduce the MLPT calculations presented in work of Dávid Vrška, Michal Pitoňák and Tomáš Bučko: "Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels" or to perform such calculation for any other electronic structure method not considered in mentioned work. In particular, the structural data are available in the standard xyz file format containing the atomic labels and atomic coordinates in Angstroms (Å), and the energies are provided as data files in a two-column format, where the items in the first column represent the identification numbers of each configuration and those in the second column are the corresponding energies in electronvolts (eV).</p>
Coricello et al. MD Trajectory Data for WT Human ASNS (Dimer)
Open the record for dataset details and reuse information.
Dimeric tetrabromo-p-quinodimethanes: synthesis and structural/electronic properties
Open the record for dataset details and reuse information.
J-dimers of phthalocyanine analogues: structural characterization and their use for determination of association constants between ligands and central cation
<p>Dataset for manuscript: J-dimers of phthalocyanine analogues: structural characterization and their use for determination of association constants between ligands and central cation.</p>
Magnetic ground state of the dimer-based hexagonal perovskite Ba3ZnRu2O9
Open the record for dataset details and reuse information.
Crystal structure PDB 8PPS, dimeric RbdA EAL, diffraction data and processing
Open the record for dataset details and reuse information.
Relaxation times of the modes for liquid crystal dimer CBO3O.Py
Open the record for dataset details and reuse information.
A Dynamic, D-dimer-based Thromboprophylaxis Strategy in Patients with COVID-19
Open the record for dataset details and reuse information.
Data from: The yeast mitochondrial pyruvate carrier is a hetero-dimer in its functional state
The mitochondrial pyruvate carrier (MPC) is critical for cellular homeostasis, as it is required in central metabolism for transporting pyruvate from the cytosol into the mitochondrial matrix. MPC has been implicated in many diseases and is being investigated as a drug target. A few years ago, small membrane proteins, called MPC1 and MPC2 in mammals and Mpc1, Mpc2 and Mpc3 in yeast, were proposed to form large protein complexes responsible for this function. However, the MPC complexes have never been isolated and their composition, oligomeric state and functional properties have not been defined. Here, we identify the functional unit of MPC from Saccharomyces cerevisiae. In contrast to earlier hypotheses, we demonstrate that MPC is a hetero‐dimer, not a multimeric complex. When not engaged in hetero‐dimers, the yeast Mpc proteins can also form homo‐dimers that are, however, inactive. We show that the earlier described substrate transport properties and inhibitor profiles are embodied by the hetero‐dimer. This work provides a foundation for elucidating the structure of the functional complex and the mechanism of substrate transport and inhibition.
Formic Acid Monomer and Dimer
<p>The deposited data sets were used to obtain representations<br> of potential energy surfaces (PESs) for formic acid monomer<br> (FAM) and dimer (FAD) molecules using a neural network of<br> the PhysNet type [1]. The PES are used to investigate the<br> vibrational dynamics of FAM and FAD using machine-learned<br> PESs at the MP2/aug-cc-pVTZ and transfer-learned to the<br> CCSD(T)/aug-cc-pVTZ levels of theory.</p> <p>The data sets contain structures for FAM, FAD (H-bonded<br> and two monomers) and different substructures including<br> H<sub>2</sub>, CH<sub>4</sub>, H<sub>2</sub>O, CO, H<sub>3</sub>COH, H<sub>2</sub>CO. Reference data was calculated<br> at two different levels of quantum chemical theory. In total,<br> 26000 structures were calculated at the MP2/aug-cc-pVTZ<br> level of theory and 866 (425 for FAM and 441 for FAD)<br> at the CCSD(T)/aug-cc-pVTZ level. The CCSD(T) data was<br> used for transfer learning. The ab initio calculations<br> of energies, forces and dipole moments were performed<br> using MOLPRO [2].</p> <p>For more details, see https://arxiv.org/abs/2109.08407v2</p> <p>---------------------------------------------------------------------------------------<br> HOW TO CITE:</p> <p>When using this dataset, please cite the following paper:<br> Käser, S. and Meuwly, M.<br> "Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics<br> and Dissociation Energies for the Formic Acid Monomer and Dimer", arxiv.org/abs/2109.08407v2.</p> <p>and the digital object identifier (DOI):<br> Käser, S. and Meuwly, M. (2021).<br> Formic Acid Monomer and Dimer. Zenodo. http://doi.org/10.5281/zenodo.5583206</p> <p>---------------------------------------------------------------------------------------</p> <p>[1] Unke, O. T.; Meuwly, M. J. Chem. Theory Comput. 2019, 15, 3678–3693<br> [2] Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; et al. https://www.molpro.net</p>
The world of GPCR dimers - mapping dopamine receptor D2 homodimers in different activation states and configuration arrangements
<p>G protein-coupled receptors (GPCRs) are known to dimerize, but the molecular and structural basis of GPCR dimers is not well understood. We developed a computational framework to generate models of the dopamine receptor D2 (D<sub>2</sub>R) homodimer in different activation states of the monomers and identified their most likely interfaces with molecular detail and contacts formed between interfacial residues. Such contacts were followed along a 3 replicates of 500 ns molecular dynamics simulation. </p> <p>The dataset presented here is a summary of all interfacial contacts, such as hydrogen bonds, pi-cation, pi-stacking, salt-bridges and t-stacking interactions, which occur within the interfaces of the different dimer configurations. The information can be viewed as dynamical flareplots, by uploading the .json files to https://gpcrviz.github.io/flareplot/. </p> <p>Contacts were measured using GetContacts (https://getcontacts.github.io/).</p> <p> </p> <p>6CM4-6CM4 = inactive-inactive</p> <p>6CM4-6U1N = inactive-arrestin</p> <p>6U1N-6U1N = arrestin-arrestin</p> <p>6VMS-6CM4 = active-inactive</p> <p>6VMS-6U1N = active-arrestin</p> <p>6VMS-6VMS = active-active</p>
Tetrel-Centered Exchange Cascades to Decouple Inhibition and Induction of Thiol-Mediated Uptake: Introducing Cell-Penetrating Thiolactones, Focus on Reversible Michael Acceptor Dimers
<p>Original data</p>
Fig. 6 in Sesquiterpenoids and sesquiterpenoid dimers from the stem bark of Dysoxylum parasiticum (osbeck) kosterm
Fig. 6. Proposed biogenetic route of 1–5.
Fig. 2. Key 1 H– 1 H in Sesquiterpenoids and sesquiterpenoid dimers from the stem bark of Dysoxylum parasiticum (osbeck) kosterm
Fig. 2. Key 1 H– 1 H COSY and HMBC correlations of compounds 1–5.
Fig. 1 in Sesquiterpenoids and sesquiterpenoid dimers from the stem bark of Dysoxylum parasiticum (osbeck) kosterm
Fig. 1. Structures of compounds 1–11.
Fig. 3. Key 1H–1H in Sesquiterpenoids and sesquiterpenoid dimers from the stem bark of Dysoxylum parasiticum (osbeck) kosterm
Fig. 3. Key 1H–1H NOESY correlations of compounds 1–5.
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.