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63 results for “Hydrophilicity”
Molecular simulations of nanoscale two-phase Couette flow of a water-hexane system on a hydrophilic substrate
<p>This dataset contains the output of Molecular Dynamics simulations (MD) of two-phase Couette flow of water/hexane biphasic systems, in terms of density, velocity and temperature fields. Instructions on how to read and analyze the output files in the <code>.tar.gz</code> archives can be found in these previously-published datasets: <a href="https://doi.org/10.5281/zenodo.8077915">https://doi.org/10.5281/zenodo.8077915</a>, <a href="https://doi.org/10.5281/zenodo.6541983">https://doi.org/10.5281/zenodo.6541983</a></p> <p>The run output files are labeled using the following pattern: <code>hex-ca<capillary-number>-q<partial-charge>.tar.gz</code>. It is possible to obtain the wall speed/contact line speed from the capillary number using the following formula: <code>u_w = U_0*<capillary-number></code>, with <code>U_0 = 37.246 m/s</code>.</p> <p>To reproduce the runs it is necessary to use a specific version of Gromacs that allows for a special algorithm of pressure scaling with position restraints. The code can be obtained by cloning <a href="https://github.com/MicPellegrino/gromacs-flow-field.git">https://github.com/MicPellegrino/gromacs-flow-field.git</a>, and switching to the <code>flow-field-grid-visco-coms-deform</code> branch.</p> <p>The folder <code>conf-wat-hex.zip</code> contains the configuration files to reproduce MD simulations. To prepare the equilibration runs at constant pressure, run after having installed Gromacs:</p> <p><code>gmx grompp -f npt.mdp -p topology.top -c before-npt.gro -r before-npt.gro -o system-npt.tpr</code></p> <p>while to prepare the shear runs:</p> <p><code>gmx grompp -f shear.mdp -p topology.top -c after-npt.gro -r lambda0.gro -rb lambda1.gro -o system-shear.tpr</code></p> <p>Simulations are launched by running:</p> <p><code>gmx mdrun -v -s <tpr-file-name>.tpr <possibly-other-mdrun-flags></code></p> <p>Have fun simulating!</p>
Molecular Dynamics Simulations of Hydrophilic (QTY) Potassium Ion Channels in Water
<p>You can find here the molecular dynamics (MD) trajectories of QTY proteins in water performed for the "Computational engineering of water-soluble potassium ion channels through QTY transformation" manuscript. Please cite our paper and the previous Zenodo dataset when referring to or using this data. If you have any questions, please contact me (Eva Smorodina) at ribes.ev@gmail.com. Thank you!<br><br>Smorodina, E. (2024). Molecular Dynamics Simulations of Hydrophobic (cryo-EM and Native) and Hydrophilic (QTY) Potassium Ion Channels [Data set]. Zenodo. https://doi.org/10.5281/zenodo.10592842</p>
WT, Delta and Omicron RBDs Adsorption onto Hydrophobic, Hydrophilic Surfaces and Biological Interfaces
<p>Simulations (trajectories) and analysis of the 3 VoCs RBDs of the SARS-CoV-2.</p> <p>For more information go to this article: https://doi.org/10.1021/acs.jcim.4c00460</p>
Adsorption of the WT, delta and omicron variants onto hydrophobic and hydrophilic surfaces
<p>Adsorption of the WT, delta and omicron variants onto hydrophobic and hydrophilic surfaces. This contains 3 replicas of each.</p>
Adsorption patterns of the WT, delta and omicron variants onto hydrophobic and hydrophilic surfaces
<p>Adsorption of the WT, delta and omicron variants onto hydrophobic and hydrophilic surfaces. This contains 3 replicas of each.</p>
Data for the manuscript 'Single fibre coating of cellulosic fibres for hydrophilic modification using carboxymethylated starch'
<p>Research data to the manuscript about hydrophilic modification of cellulosic fibers using carboxymethylated starch</p>
The second research task in the project entitled "Research on the electrodialytic recovery of selected hydrophilic ionic liquids from post-reaction solutions" - NCN project SONATA-17, grant no. 2021/43/D/ST8/02776.
<p><span>The second research task carried out under the project concerns study <span>on the fouling and stability of the ion-exchange membranes</span>. The information relates to research performing for the NCN project SONATA-17, grant no. </span><span>2021/43/D/ST8/02776</span><span>.</span></p>
The first research task in the project entitled "Research on the electrodialytic recovery of selected hydrophilic ionic liquids from post-reaction solutions" - NCN project SONATA-17, grant no. 2021/43/D/ST8/02776.
<p><span>The first research task carried out under the project concerns study on the effectiveness of the selected hydrophilic ILs transport across ion-exchange membranes. The information relates to research performing for the NCN project SONATA-17, grant no. </span><span>2021/43/D/ST8/02776</span><span>.</span></p>
The third research task in the project entitled "Research on the electrodialytic recovery of selected hydrophilic ionic liquids from post-reaction solutions" - NCN project SONATA-17, grant no. 2021/43/D/ST8/02776.
<p><span>The third research task carried out under the project concerns <span>development of mathematical model to describe the transport of ionic liquid in the electrodialysis process. </span>The information relates to research performing for the NCN project SONATA-17, grant no. </span><span>2021/43/D/ST8/02776</span><span>.</span></p>
Simulation data associated to the manuscript "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions"
<p>Contains input files used to perform the simulations of the article:</p> <p>Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions</p> <p>Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy de Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne and Alexis Grimaud<br> *ChemRxiv*, 2022</p> <p>https://doi.org/ 10.26434/chemrxiv-2022-wjsbs-v2</p> <p>Each folder contains 2 input files for MetalWalls, which is available [here](https://gitlab.com/ampere2/metalwalls). The corresponding systems are the following:</p> <ul> <li>Bulk liquids: <ul> <li>Acetonitrile - water - LiClO4</li> <li>Acetonitrile - water - LiClO4 with cyclooctene</li> <li>Acetonitrile - water - TBAClO4</li> <li>Acetonitrile - water - TBAClO4 with cyclooctene</li> </ul> </li> <li>Liquids in contact with gold electrodes: <ul> <li>Acetonitrile - water - LiClO4</li> <li>Acetonitrile - water - LiClO4 with cyclooctene</li> <li>Acetonitrile - water - TBAClO4</li> <li>Acetonitrile - water - TBAClO4 with cyclooctene</li> </ul> </li> </ul>
On-Demand Inkjet Printed Hydrophilic Coatings for Flow Control in 3D-Printed Microfluidic Devices Embedded with Organic Electrochemical Transistors
<p>Dataset of the journal article "On-Demand Inkjet Printed Hydrophilic Coatings for Flow Control in 3D-Printed Microfluidic Devices Embedded with Organic Electrochemical Transistors", article DOI: 10.1002/admt.202300127</p>
The effects of dietary linoleic acid and hydrophilic antioxidants on basal, peak, and sustained metabolism in flight trained European Starlings
<p>Dietary micronutrients have the ability to strongly influence animal physiology and ecology. For songbirds, dietary polyunsaturated fatty acids (PUFAs) and antioxidants are hypothesized to be particularly important micronutrients because of their influence on an individual's capacity for aerobic metabolism and recovery from extended bouts of exercise. However, the influence of specific fatty acids and hydrophilic antioxidants on whole-animal performance remain largely untested. We used diet manipulations to directly test the effects of dietary PUFA, specifically linoleic acid (18:2n6), and anthocyanins, a hydrophilic antioxidant, on basal metabolic rate (BMR), peak metabolic rate (PMR), and rates of fat catabolism, lean catabolism, and energy expenditure during sustained flight in a wind tunnel in European starlings (Sturnus vulgaris). BMR, PMR, energy expenditure, and fat metabolism decreased and lean catabolism increased over the course of the experiment in birds fed a high (32%) 18:2n6 diet, while birds fed a low (13%) 18:2n6 diet exhibited the reverse pattern. Additionally, energy expenditure, fat catabolism, and flight duration were all subject to diet-specific effects of whole-body fat content. Dietary antioxidants and diet-related differences in tissue fatty acid composition were not directly related to any measure of whole-animal performance. Together, these results suggest that the effect of dietary 18:2n6 on performance was most likely the result of the signaling properties of 18:2n6. This implies that dietary PUFA influence the energetic capabilities of songbirds, and could strongly influence songbird ecology, given their availability in terrestrial systems.</p>
Fig. 5 in Isolation and functional characterization of an antifungal hydrophilic peptide, Skh-AMP1, derived from Satureja khuzistanica leaves
Fig. 5. The effects of temperature (a) and pH (b) on the stability of Skh-AMP1 as measured by its biological activity toward Aspergillus fumigatus growth. (c) Assay of Skh-AMP1cytotoxicity against HEK293 cells after 6, 24 and 48 h time periods. Results represent mean ± SD of three independent experiments.
Fig. 4 in Isolation and functional characterization of an antifungal hydrophilic peptide, Skh-AMP1, derived from Satureja khuzistanica leaves
Fig. 4. (a) Primary structure alignment of Skh-AMP1 against other antifungal peptides from different plant sources is shown. Colored residues correspond to the conserved residues. (b) Three-dimensional structure model of Skh-AMP1. Hydrophilic and hydrophobic areas are shown red and blue regions, respectively. (c) Helical wheel projection of Skh-AMP1. The hydrophilic residues as circles, hydrophobic residues as diamonds, potentially negatively charged as triangles, and potentially positively charged as pentagons.
Fig. 1 in Isolation and functional characterization of an antifungal hydrophilic peptide, Skh-AMP1, derived from Satureja khuzistanica leaves
Fig. 1. (a) Purification of peptides from Satureja khuzistanica leaves. Two hundred fifty μL aliquot of lyophilized extract subjected to reverse phase-HPLC column by using a gradient from 5 to 65% (v/v) solution B (0.098% TFA in acetonitrile) combined with solution A (0.1% TFA in water) during 85 min. The absorbance was monitored at wavelength 220 nm. Totally, 15 peaks were collected. (b) The purity peak S2 was evaluated using the same column and method. (c) Tricine-SDS-PAGE profile of (1) protein standards from 2 kDa to 250 kDa (2) peptide extract passed through an ultra membrane with a 10-kDa cutoff, (3) The peak S2 purified from RP-HPLC column.
Fig. 3 in Isolation and functional characterization of an antifungal hydrophilic peptide, Skh-AMP1, derived from Satureja khuzistanica leaves
Fig. 3. Antifungal effects of peak S2 (identified as Skh-AMP1) against Candida albicans (1), Candida krusei (2), Candida glabrata (3), Aspergillus niger (4), Aspergillus flavus (5) and Aspergillus fumigatus (6) are shown. Amphotericin B and Peak S2 were used at 17.31 μM and 36 μM concentrations, respectively. Results represent means ± SD of three independent experiments.
Fig. 2 in Isolation and functional characterization of an antifungal hydrophilic peptide, Skh-AMP1, derived from Satureja khuzistanica leaves
Fig. 2. (a) Mass spectrum of peptide showing multiply protonated ions of the analyte. Note that not the first (monoisotopic) signals are annotated, but the most abundant one where 13C is incorporated. (b) MS/MS spectrum of peptide QELCTWERGSVRQADK (LysC digest, coverage from doubly protonated spectrum in top of list, from triply protonated ion in bottom of list). (c). MS/MS spectrum profile of a) peptide TSKQELCTWER (tryptic digest), b) peptide GSVRQADKTLAG (tryptic digest), c) peptide GRTSKQELCTWER (tryptic digest).
Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66
<p>Simulations outputs from DFT and MC calculations on UiO-66 structures</p>
Influence of the hydrophile–lipophile balance of perfluorinated surfactants on the emulsion stability
Open the record for dataset details and reuse information.
The force field, parameters and configurations from the paper "Dispersion of hydrophilic nanoparticles in natural rubber with phospholipids"
<p>The force field, parameters and configurations from the paper "Dispersion of hydrophilic nanoparticles in natural rubber with phospholipids"</p>
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