Conformation dependence of tyrosine binding on the surface of graphene: Bent prefers over parallel orientation

Daggag, Dalia; Lazare, Jovian; Dinadayalane, T. C.

doi:10.1016/j.apsusc.2019.03.181

Cited by 11 publications

(4 citation statements)

References 49 publications

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“…In order to attain a reasonable balance of accuracy and computational cost, depending on the size of PhAC, the sizes of CNMs were adjusted. This approach has been successfully used in several studies where the influence of graphene flake size on adsorption energies was much lower than the mean absolute computational error [31]. In addition, C 60 fullerene was added to help us with the estimation of curvature effect.…”

Section: Model Buildingmentioning

confidence: 99%

Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials

Ivanković

Kern

Rožman

2021

Journal of Hazardous Materials

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Section: Model Buildingmentioning

confidence: 99%

Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials

Ivanković

Kern

Rožman

2021

Journal of Hazardous Materials

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“…The size effect of graphene models introduced by this approach was shown to have negligible impact on calculated binding energies. (Daggag et al, 2019)…”

Section: Model Buildingmentioning

confidence: 99%

Adsorption of a wide variety of antibiotics on graphene-based nanomaterials: A modelling study

2022

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“…Molecules in the crystal tend to arrange themselves in order to maximize the intermolecular interactions among them [18][19][20][21]. This molecular packing is controlled by many directional forces such as coordination interactions, hydrogen bonding, π-π stacking, C-H...π interactions and others [22][23][24][25][26][27][28]. Hirshfeld topology analysis is considered very important tool used to determine and quantify the intermolecular interactions in the crystal [29].…”

Section: Introductionmentioning

confidence: 99%

Intramolecular Hydrogen Bond, Hirshfeld Analysis, AIM; DFT Studies of Pyran-2,4-dione Derivatives

et al. 2021

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Intra and intermolecular interactions found in the developed crystals of the synthesized py-ron-2,4-dione derivatives play crucial rules in the molecular conformations and crystal stabili-ties, respectively. In this regard, Hirshfeld calculations were used to quantitatively analyze the different intermolecular interactions in the crystal structures of some functionalized py-ran-2,4-dione derivatives. The X-ray structure of pyran-2,4-dione derivative namely (3E,3'E)-3,3'-((ethane-1,2-diylbis(azanediyl))bis(phenylmethanylylidene))bis(6-phenyl-2H-pyran-2,4(3H)-dione) was determined. It crystallized in the monoclinic crystal system and C2/c space group with unit cell parameters: a = 14.0869(4) Å, b = 20.9041(5) Å, c = 10.1444(2) Å and β = 99.687(2)°. Generally, the H…H, H…C, O…H and C…C contacts are the most important interactions in the molecular packing of the studied pyran-2,4-diones. The molecular structure of these compounds is stabilized by intramolecular O…H hydrogen bond. The nature and strength of the O…H hy-drogen bonds were analyzed using atoms in molecules calculations. In all compounds, the O…H hydrogen bond belongs to closed-shell interactions where the interaction energies are higher at the optimized geometry than the X-ray one due to the shortening in the A…H distance as a con-sequence of the geometry optimization. These compounds have polar characters with different charged regions which explored using molecular electrostatic potential map. Their natural charges, reactivity descriptors and NMR chemical shifts were computed, discussed and com-pared.

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Conformation dependence of tyrosine binding on the surface of graphene: Bent prefers over parallel orientation

Cited by 11 publications

References 49 publications

Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials

Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials

Adsorption of a wide variety of antibiotics on graphene-based nanomaterials: A modelling study

Intramolecular Hydrogen Bond, Hirshfeld Analysis, AIM; DFT Studies of Pyran-2,4-dione Derivatives

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