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54 results for “Solvation”
Figure 1 in The phenolic profile extracted from the desiccation-tolerant medicinal shrub Myrothamnus flabellifolia using Natural Deep Eutectic Solvents varies according to the solvation conditions
Figure 1. Principal component analysis scores plot indicating the sample groupings of the different NaDES extracts. This analysis was based only on the putative phenolic compounds. FSG = fructose–sucrose–glucose; Glu_ChCl = glucose– choline chloride; Pro_Mal = proline–malic acid; Su_Ca = sucrose–citric acid.
Fig. 4 in The phenolic profile extracted from the desiccation-tolerant medicinal shrub Myrothamnus flabellifolia using Natural Deep Eutectic Solvents varies according to the solvation conditions
Fig. 4. PCA biplot of the anthocyanins determined by HPLC. FSG = fructose–sucrose–glucose; Glu_ChCl = glucose–choline chloride; Pro_Mal = proline–malic acid; Su_Ca = sucrose–citric acid.
Fig. 5 in The phenolic profile extracted from the desiccation-tolerant medicinal shrub Myrothamnus flabellifolia using Natural Deep Eutectic Solvents varies according to the solvation conditions
Fig. 5. Bar plots showing the concentrations of the anthocyanins detected using HPLC in the different NaDES extracts. Values are based on the mean of three replicates. The error bars represent the standard deviation.
NL63 solvated
<p>Solvated input model for explicit solvent simulations</p>
Data from: Experimental measurements of water molecule binding energies for the second and third solvation shells of [Ca(H2O)n]2+ complexes
Further understanding of the biological role of the Ca2+ ion in an aqueous environment requires quantitative measurements of both the short- and long-range interactions experienced by the ion in an aqueous medium. Here, we present experimental measurements of binding energies for water molecules occupying the second and, quite possibly, the third solvation shell surrounding a central Ca2+ ion in [Ca(H2O)n]2+ complexes. Results for these large, previously inaccessible, complexes have come from the application of finite heat bath theory to kinetic energy measurements following unimolecular decay. Even at n = 20, the results show water molecules to be more strongly bound to Ca2+ than would be expected just from the presence of an extended network of hydrogen bonds. For n > 10, there is very good agreement between the experimental binding energies and recently published density functional theory calculations. Comparisons are made with similar data recorded for [Ca(NH3)n]2+ and [Ca(CH3OH)n]2+ complexes.
Phoshorene Solvated in [EMIM][BF4]. Force field files and MD systems
<p>Phoshorene Solvated in [EMIM][BF4]. Force field files and MD systems</p>
Supplementary Information: On the Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent
<p>Link to Gitlab repo: https://gitlab.com/jezsmartinez/azobencene_ep/-/tree/main</p>
Data from: Experimental measurements of water molecule binding energies for the second and third solvation shells of [Ca(H2O)n]2+ complexes
Open the record for dataset details and reuse information.
Inputs to calculate the solvation free energies of ECC ions in SPCE water
<p>Scripts and input files for the calculation of the solvation free energies of selected cations with the ECC model. The simulation box contains one cation and 800 water molecules. The ion topologies are from https://bitbucket.org/hseara/ions. Notably, before comparison with experimental values, the electronic solvation free energy contribution must be added to the result [1], as well as the correction due to the use of neutralizing charge density [2].</p> <p>In each folder, ./run.sh creates the folders representing different lambda values in the free energy perturbation approach and performs the respective calculation in each folder. There are a total of 31 windows (11 for electrostatics and 20 for Lennard-Jones). After running the script, the free energy can be extracted by</p> <p>gmx bar -f ?/md.xvg ??/md.xvg -temp 298 -o -b 100</p> <p>The results are reported in DOI: [ADD]</p> <p>[1] DOI: 10.1021/ct9005807</p> <p>[2] DOI: 10.1080/08927022.2015.1121544</p>
Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals
<p>Please refer to the article entitled "Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals" for full detail.</p>
Parameters for the solvated KcsA-K+-LAB-TEA, when LAB-TEA place in cytoplasmic region and K+-ion inside the cavity
<p>Parameters for the solvated KcsA-K<sup>+</sup>-LAB-TEA. These KcsA-K<sup>+</sup>-LAB-TEA systems were solvated by truncated octahedron TIP3PBOX, using the leap program in AMBER20. The LAB-TEA is placed in the cytoplasmic region and K<sup>+</sup>-ion inside the channel cavity.</p>
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated
Gaussian 16 (C01) calculation
Figure 2 in The phenolic profile extracted from the desiccation-tolerant medicinal shrub Myrothamnus flabellifolia using Natural Deep Eutectic Solvents varies according to the solvation conditions
Figure 2. Partial least squares-discriminant analysis indicating the top-15 most important features that represented differentially abundant phenolic metabolites between the different NaDES extracts. VIP = variable importance in the projection. FSG = fructose– sucrose–glucose; Glu_ChCl = glucose–choline chloride; Pro_Mal = proline–malic acid; Su_Ca = sucrose–citric acid.
Dysregulation of cell envelope homeostasis in Staphylococcus aureus exposed to solvated lignin
GEO Series GSE198912. Staphylococcus aureus. 12 samples. Type: Expression profiling by high throughput sequencing.
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