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.
81
datasets available to search
ShareScore release 0.9.0
Dataset results
81 results for “Monomer”
Amyloid-beta 16-22 peptide monomer simulation with the CHARMM-Drude force field and OpenMM (Run 3)
<p>Amyloid-beta 16-22 peptide (monomer) simulations with the CHARMM-Drude force field and OpenMM. This is the last independent simulation runs out of 3.</p> <p>Part 1-2 are 200 ns long, 3-8 are 100 ns each. Total trajectory length is 1 microseconds. Frame saving frequency is 10 ps.</p> <p>The system contains ~ 150 mM NaCl.</p>
Amyloid-beta 16-22 peptide monomer simulation (without salt) with the CHARMM-Drude force field and OpenMM (Run 1)
<p>Amyloid-beta 16-22 peptide (monomer) simulations with the CHARMM-Drude force field and OpenMM. Initial structures are obtained from CHARMM-GUI. This is the first independent simulation runs out of three. The system does not contain any ions.</p> <p>Total trajectory length is 1 microseconds. Frame saving frequency is 10 ps.</p> <p>All the simulation parameters and force field files are uploaded into this repository. Simulations are done with OpenMM v. 7.5.1.</p> <p> </p>
Amyloid-beta 16-22 peptide monomer simulation (without salt) with the CHARMM-Drude force field and OpenMM (Run 2)
<p>Amyloid-beta 16-22 peptide (monomer) simulations with the CHARMM-Drude force field and OpenMM. Initial structures are obtained from CHARMM-GUI. This is the second independent simulation run out of three. The system does not contain any ions.</p> <p>Total trajectory length is 1 microseconds. Frame saving frequency is 10 ps.</p> <p>All the simulation parameters and force field files are uploaded into this repository. Simulations are done with OpenMM v. 7.5.1.</p> <p> </p>
Styrene monomer as potential material for functionalization and design of chromophores for new optoelectronic and NLO polymers conception: DFT study
<p>Using Density functional theory (DFT), we have studied the intrinsic properties of styrene. We determine firstly: optimized structures, structural parameters, and thermodynamic properties to make our simulations more realistic to experimental results and check the stability. We secondly investigate optoelectronic, electronic, and global descriptors, transport properties of holes and electrons, NBO analysis, absorption, and fluorescence properties. We finally study NLO:1st and 2nd order hyperpolarizability, 2nd and 3rd order optical susceptibilities, hyper-Rayleigh scattering hyperpolarizability, EOPE, DC-KERR effects, and quadratic refractive index. The bandgap energy E<sub>g</sub> = 5.146 eV and dielectric constant show that styrene is a good insulator with an average electric field value of 4.43×10<sup>8 </sup>Vm<sup>-</sup><sup>1</sup>. Thermodynamic findings show that our molecule is thermodynamically and chemically stable. Electron and hole reorganization energies of 0.393 eV and 0.295 eV, respectively, show that styrene is more favorable to hole transport than electron transport. Styrene is transparent with linear refractive index n = 1.750 and quadratic . At the NLO, styrene has a non-zero value of which confirms the existence of first-order nonlinear optical activity. Globally the study shows that the styrene monomer is suitable for the architecture design of new polymer materials for NLO applications and optoelectronic by functionalization.</p>
Bicelle size and lipid/surfactant ratio screening - Magaining 2 tail anchor monomer simulation - 80 Lipids - q0.38 - PBS neutralized - CHARMM36m - 310K - OPC water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide.</p>
Bicelle size and lipid/surfactant ratio screening - Magaining 2 tail anchor monomer simulation - 60 Lipids - q0.38 - PBS neutralized - CHARMM36m - 310K - OPC water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide.</p>
Bicelle size and lipid/surfactant ratio screening - Magaining 2 tail anchor monomer simulation - 120 Lipids - q0.5 - PBS neutralized - CHARMM36m - 310K - TIP3P water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide. Special iteration to investigate the influence of the water model</p>
Bicelle size and lipid/surfactant ratio screening - Gwalp tail anchor monomer simulation - 80 Lipids - q0.38 - PBS neutralized - CHARMM36m - 310K - OPC water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide.</p>
Bicelle size and lipid/surfactant ratio screening - Gwalp tail anchor monomer simulation - 120 Lipids - q0.38 - PBS neutralized - CHARMM36m - 310K - OPC water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide.</p>
Bicelle size and lipid/surfactant ratio screening - Gwalp tail anchor monomer simulation - 60 Lipids - q0.42 - PBS neutralized - CHARMM36m - 310K - OPC water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide. Reduced saved frequency could not be generated and no-water was directly generated by hand and added here.</p>
Bicelle size and lipid/surfactant ratio screening - Gwalp tail anchor monomer simulation - 60 Lipids - q0.38 - PBS neutralized - CHARMM36m - 310K - OPC water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide.</p>
Bicelle size and lipid/surfactant ratio screening - Gwalp tail anchor monomer simulation - 120 Lipids - q0.33 - PBS neutralized - CHARMM36m - 310K - OPC water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide.</p>
Bicelle size and lipid/surfactant ratio screening - Gwalp tail anchor monomer simulation - 120 Lipids - q0.33 - PBS neutralized - CHARMM36m - 310K - TIP3P water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide. Specific iteration to see the influence of the water model.</p>
Bicelle size and lipid/surfactant ratio screening - Magaining 2 tail anchor monomer simulation - 120 Lipids - q0.38 - PBS neutralized - CHARMM36m - 310K - OPC water model
<p>Bicelle size and lipid to surfactant ratio screening to investigate the influence on spin relaxation data with monomers of a given peptide.</p>
Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer In-sertion and Chelate Formation
<p>This folder contains the optimized geometries accompanying the manuscript titled</p> <p> </p> <p>Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer In-sertion and Chelate Formation</p> <p> </p> <p>The structures are given in .xyz format with the gas-phase energy given in au.</p>
Fig. 4 in Density functional theory study on the coupling and reactions of diferuloylputrescine as a lignin monomer
Fig. 4. Gibbs free energies of reaction for radical coupling to form quinone methides and rearomatization for cross-coupled diferuloylputrescine-coniferyl alcohol dimers.
Fig. 3 in Density functional theory study on the coupling and reactions of diferuloylputrescine as a lignin monomer
Fig. 3. Gibbs free energies of reaction for radical coupling to form quinone methides and rearomatization for homo-coupled diferuloylputrescine dimers.
Fig. 2 in Density functional theory study on the coupling and reactions of diferuloylputrescine as a lignin monomer
Fig. 2. Optimized geometries for diferuloylputrescine, the diferuloylputrescine radical (with spin densities) and homo-coupled diferuloylputrescine dimers.
Fig. 7 in Density functional theory study on the coupling and reactions of diferuloylputrescine as a lignin monomer
Fig. 7. Gibbs free energy of reaction for dehydrogenation and bond dissociation of cross-coupled diferuloylputrescine-coniferyl alcohol dimers.
Fig. 6 in Density functional theory study on the coupling and reactions of diferuloylputrescine as a lignin monomer
Fig. 6. Gibbs free energy of reaction for dehydrogenation and bond dissociation of homo-coupled diferuloylputrescine dimers.
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.