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9 results for “Electrostatic interactions”
Quantitative electrostatic force tomography for virus capsids in interaction with an approaching nanoscale probe
<p>This repository contains the simulated data of a simple electrostatic model, based on the Poisson-Boltzmann equation, that quantifies the subnanometric electrostatic interactions between an AFM tip and a proteinaceous capsid (Zika Virus) from molecular snapshots. This allows us to describe the contributions of specific amino acids and atoms to the interaction force.</p> <p>The contains of this repository can be easily visualized through Jupyter Notebooks contained here:</p> <p>https://github.com/pyF4all/eTipVirusForce</p>
Research data in support of: An Interplay of Mechanical and Structural Properties of DNA Determines Its Electrostatic Interactions with Lipids
<p>The data collected and reported for the publication entitled: An Interplay of Mechanical and Structural Properties of DNA Determines Its Electrostatic Interactions with Lipids. by Diana Morzy et al.</p> <p>Data is divided by the technique used, with folders named accordingly. Each dataset has a readme file, explaining the basic technical details, as well as how to open each file type.</p> <p>Please do not hesitate to contact the corresponding author (MMCB) for further details.</p>
Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations to Accurately Model Glycosaminoglycan Electrostatic Interactions
<p>To cite and for more details: Riopedre-Fernandez et al. <em>J. Chem. Inf. Model.</em> <strong>2024</strong>, 64 (18), 7122–7134. DOI: <a href="https://doi.org/10.1021/acs.jcim.4c00981">https://doi.org/10.1021/acs.jcim.4c00981</a></p> <p>The dataset includes molecular dynamics simulations of sulfated saccharides and their sulfated analogs in the presence of calcium cations in aqueous solution. Several force field parameter sets were compared (CHARMM36, GLYCAM06, AMOEBA, Drude) and new have been developed (prosECCo75 and GLYCAM-ECC75).</p> <p>The uploaded files contain the following simulation input files or/and simulation trajectories:</p> <p>1) Sulfated_Molecules_Umbrella_Sampling_AIMD: Umbrella sampling ab initio molecular dynamics simulations of calcium-methylsufate and calcium N-methylsulfamate ion pairs in water.</p> <p>2) Sulfated_Molecules_Umbrella_Sampling_FFMD: Umbrella sampling force field molecular dynamics simulations of calcium-methylsufate and calcium N-methylsulfamate ion pairs in water.</p> <p>3) Sulfated_Molecules_AWH_FFMD: Accelerated weight histogram force field molecular dynamics simulations of calcium interacting with both methylsufate and N-methylsulfamate in water.</p> <p>4) Disaccharides_FFMD: Unbiased force field molecular dynamics simulations of calcium-sulfated disaccharide aqueous solutions.</p> <p>UPD. Version 2.0 has updated one of the disaccharide-containing simulations (GLYCAM06, N-sulfation) due to incorrect calcium LJ parameters in the original upload.</p>
Data from: Plasma refilling of the lunar wake: Plasma-vacuum interactions, electrostatic shocks, and electromagnetic instabilities
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Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein
<p>The role of structural factors and of electrostatic interactions with the environment on the outcome of thiol–disulfide exchange reactions were investigated in a mutated immunoglobulin domain (I27*) under mechanical stress. An extensive ensemble of molecular dynamics trajectories was generated by means of QM/MM simulations for a total sampling of 5.7 μs. A significant number of thiol–disulfide exchanges were observed, and the Cys32 thiolate preferred to attack Cys55 over Cys24, in agreement with previous experimental and computational studies. The structural features as well as electronic structures of the thiol–disulfide system along the reaction were analyzed, as were the electrostatic interactions with the environment. The previous findings of better accessibility of Cys55 were confirmed. Additionally, the reaction is found to be directed by the electrostatic interactions of the involved sulfur atoms with the molecular environment. The relationships of atomic charges, which stem from the electrostatic interactions, lead to the kinetic preference of the attack on Cys55. Further, QM/MM metadynamics simulations of thiol–disulfide exchange in a small model system with varied artificial external electric potentials revealed changes in reaction kinetics of the same magnitude as in I27*. Therefore, the electrostatic interactions are confirmed to play a role in the regioselectivity of the thiol–disulfide exchange reactions in the protein.</p>
Structural Dynamics Support Electrostatic Interactions in the Active Site of Adenylate Kinase - V142G mutant
<p>Tinker MD trajectories of AdK WT and mutants as described in the paper published in ChemBioChem, e202200097.</p>
Structural Dynamics Support Electrostatic Interactions in the Active Site of Adenylate Kinase - A55G and V135G mutants
<p>Tinker MD trajectories of AdK WT and mutants as described in the paper published in ChemBioChem, e202200097.</p>
Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein
Open the record for dataset details and reuse information.
Structural Dynamics Support Electrostatic Interactions in the Active Site of Adenylate Kinase - WT and A37G mutant
<p>Tinker MD trajectories of AdK WT and mutants as described in the paper published in ChemBioChem, e202200097.</p>
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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.