3 article(s) from Raffaini, Giuseppina
- Full Research Paper
- Published 13 Apr 2017
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Figure 1: Molecular formulae and atom numbering of cyclobenzaprine (1, left) and amitriptyline (2, right). E ...
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Figure 2: Left: Job’s plot for H3’ chemical shift variations of the complex β-CD/1. Right: Job’s plot for H11...
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Figure 3: Expansion of 2D-ROESY of 1/β-CD (left) and 2/β-CD (right) complexes. Atom numbering is referred to Figure 1...
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Figure 4: X-ray diffraction structures of 1/β-CD (top) and 2/β-CD (bottom) complexes.
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Figure 5: The distance between the center of mass (c.o.m.) of molecule 1 (at left) and of molecule 2 (at righ...
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Figure 6: The value of the C9–C10 dihedral angle as a function of time for the complexes of molecule 1 and 2 ...
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Figure 7: Snapshots of the conformational transition in 2/β-CD in water taken at a 1 ps interval.
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- Full Research Paper
- Published 14 Jan 2016
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Scheme 1: (a) Typical structure of aCD bearing hydrophobic chains (R) at the primary side and hydrophilic cha...
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Figure 1: The aggregate of eight molecules of the aCD of Scheme 1 with n = 0, obtained from the first trial random ar...
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Figure 2: The aggregate of eight molecules of the aCD of Scheme 1 with n = 0, obtained from the second trial random a...
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Figure 3: The first trial starting arrangement of sixty-four molecules within the large cell of 123.0 Å, symm...
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Figure 4: The second trial starting arrangement of sixty-four molecules within the large cell of 123.0 Å, sym...
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Figure 5: The first final arrangement of sixty-four molecules within the large periodic cell of 123.0 Å after...
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Figure 6: The second final arrangement of sixty-four molecules within the large periodic cell of 123.0 Å afte...
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Figure 7: RH distribution by CONTIN (and Mie scattering normalization) analysis of SC2OH dispersion (2 mg mL−1...
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- Full Research Paper
- Published 07 Dec 2015
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Scheme 1: Structure of an aCD functionalized with hydrophobic thioalkyl C2 (R = C2H5) or C6 (R = C6H13) chain...
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Figure 1: The final optimized geometry of the aCD molecule in vacuo (panel a) and in explicit water (panel b)...
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Figure 2: Some relevant PDF’s calculated along the runs for the isolated aCD. a) The PDF of the glycosidic ox...
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Figure 3: The distance between the oxygen atoms of two water molecules and the c.o.m. of the aCD plotted as a...
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Figure 4: The PDF of the oxygen and of the hydrogen atoms of the water molecules (in red and in blue, respect...
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Figure 5: The pairwise initial arrangements of two amphiphilic molecules that face the two hydrophobic H grou...
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Figure 6: Final optimized geometries at equilibrium after the 30 ns MD runs obtained both in vacuo and in wat...
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Figure 7: The starting arrangements (a–c) of the four α-CD molecules (top row) and the final arrangement afte...
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Figure 8: The optimized geometry achieved by four aCD molecules in water by four molecules after the MD run. ...
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Figure 9: a) The initial random arrangement of eight molecules of the model aCD in a space-filling representa...
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Figure 10: The two aggregates obtained in water, each comprising three molecules of the model aCD, cluster A (...
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Figure 11: The PDF of the S atoms of the H groups at the primary rim (black symbols) and of the oxygen atoms o...
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Figure 12: The time change of the potential energy and of the van der Waals energy due to the dispersion and c...
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Figure 13: a) The PDF of the eight molecules of the model aCD in water as a function of their distance r from ...
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