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Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations II.
(Switzerland : Wiley-Blackwell, 2021)
Animation of molecular dynamics simulations: 1‐[1‐(3,4,5‐trimethoxyphenyl)pyrrolidin‐2‐yl]propan‐2‐one / DNase I
CCDC 2057270: Experimental Crystal Structure Determination. Crystallographic data for "Charge assisted assembly of zwitterionic pyridone hydrates"
(The Cambridge Crystallographic Data Centre (CCDC), 2021)
UREZID : 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-methyl-6-oxo-1,6-dihydropyridin-2-olate tetrahydrate Space Group: P 1 (2), Cell: a 7.4411(15)Å b 10.581(2)Å c 11.235(2)Å, α 108.96(3)° β 96.14(3)° γ 107.41(3)°
Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"
(American Institute of Physics (AIP Publishing), 2021)
Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of ...
Supplementary material for: "Characterization of potential probiotic strain, L. reuteri B2, and its microencapsulation using alginate-based biopolymers"
(Elsevier, 2021)
Preparation of materials for encapsulation (Materials, Laboratory isolation of ricinoleic acid, Laboratory preparation of starch maleate monoester, Characterization, Statistical analysis). Additional results (Antimicrobial ...
Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples"
(Elsevier, 2021)
Table S1. Summary of NMR experiments performed in order to elucidate the structure of salvianolic acid B. Sample was solubilized in CD3OD. Fig. S1 1H NMR spectrum obtained for apigenin (in fraction 114) solubilized in ...
Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"
(Springer Nature, 2020)
Additional computational results: Energy decomposition analysis of [Fe(CO)3]2−– CO at SR-ZORA-BP86-D4/TZP and SR-ZORA-BHandHLYP/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation ...
Supporting information for: "Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines"
(American Chemical Society (ACS), 2021)
Copies of 1H and 13C NMR spectra for the synthesized compounds; Extended computational results, and total electronic energies, number of imaginary frequencies; Cartesian coordinates of all structures.
CCDC 2057269: Experimental Crystal Structure Determination. Crystallographic data for "Charge assisted assembly of zwitterionic pyridone hydrates"
(The Cambridge Crystallographic Data Centre (CCDC), 2021)
UREZEZ : 4-methyl-6-oxo-5-(pyridin-1-ium-1-yl)-1,6-dihydropyridin-2-olate dihydrate Space Group: P 1 (2), Cell: a 7.2258(14)Å b 8.0470(16)Å c 11.287(2)Å, α 70.71(3)° β 74.88(3)° γ 79.85(3)°
Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"
(Elsevier, 2021)
Fig. S1 Optimized geometry forms of compound 1 without (1a, 1b, 1c) and with water molecules (1d ,1e, 1f). Table S1 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Fig. S2 Optimized geometry ...