2 article(s) from Mazzaglia, Antonino
Graphical Abstract
Scheme 1: (a) Typical structure of aCD bearing hydrophobic chains (R) at the primary side and hydrophilic cha...
Figure 1: The aggregate of eight molecules of the aCD of Scheme 1 with n = 0, obtained from the first trial random ar...
Figure 2: The aggregate of eight molecules of the aCD of Scheme 1 with n = 0, obtained from the second trial random a...
Figure 3: The first trial starting arrangement of sixty-four molecules within the large cell of 123.0 Å, symm...
Figure 4: The second trial starting arrangement of sixty-four molecules within the large cell of 123.0 Å, sym...
Figure 5: The first final arrangement of sixty-four molecules within the large periodic cell of 123.0 Å after...
Figure 6: The second final arrangement of sixty-four molecules within the large periodic cell of 123.0 Å afte...
Figure 7: RH distribution by CONTIN (and Mie scattering normalization) analysis of SC2OH dispersion (2 mg mL−1...
Graphical Abstract
Scheme 1: Structure of an aCD functionalized with hydrophobic thioalkyl C2 (R = C2H5) or C6 (R = C6H13) chain...
Figure 1: The final optimized geometry of the aCD molecule in vacuo (panel a) and in explicit water (panel b)...
Figure 2: Some relevant PDF’s calculated along the runs for the isolated aCD. a) The PDF of the glycosidic ox...
Figure 3: The distance between the oxygen atoms of two water molecules and the c.o.m. of the aCD plotted as a...
Figure 4: The PDF of the oxygen and of the hydrogen atoms of the water molecules (in red and in blue, respect...
Figure 5: The pairwise initial arrangements of two amphiphilic molecules that face the two hydrophobic H grou...
Figure 6: Final optimized geometries at equilibrium after the 30 ns MD runs obtained both in vacuo and in wat...
Figure 7: The starting arrangements (a–c) of the four α-CD molecules (top row) and the final arrangement afte...
Figure 8: The optimized geometry achieved by four aCD molecules in water by four molecules after the MD run. ...
Figure 9: a) The initial random arrangement of eight molecules of the model aCD in a space-filling representa...
Figure 10: The two aggregates obtained in water, each comprising three molecules of the model aCD, cluster A (...
Figure 11: The PDF of the S atoms of the H groups at the primary rim (black symbols) and of the oxygen atoms o...
Figure 12: The time change of the potential energy and of the van der Waals energy due to the dispersion and c...
Figure 13: a) The PDF of the eight molecules of the model aCD in water as a function of their distance r from ...