Molecular dynamics of cyclodextrins for drug delivery

People involved:
Giuseppina Raffaini, Fabio Ganazzoli

Selected publications:
1) Raffaini G., Ganazzoli F., Malpezzi L., Fuganti C., Fronza G., Panzeri W., Mele A. Validating a strategy for molecular dynamics simulations of cyclodextrin inclusion complexes through single-crystal X-ray and NMR experimental data: a case study. Journal of. Phys. Chem. B 2009, 113, 9110–9122. DOI: 10.1021/jp901581e.

2) Raffaini, G.; Ganazzoli, F. Hydration and flexibility of α-, β-, γ-, and δ-cyclodextrin: a molecular dynamics study. Chem. Phys. 2003, 333, 625-635. DOI: 10.1016/j.chemphys.2007.01.015.

3) Raffaini G., Mazzaglia, A.; Ganazzoli F. Aggregation behaviour of amphiphilic cyclodextrins: the nucleation stage by atomistic molecular dynamics simulations. Beilstein Journal of Organic Chemistry 2015, 11, 2459-2473. DOI: 10.3762/bjoc.11.267.

4) Raffaini, G.; Ganazzoli, F. A Molecular Dynamics Study of a Photodynamic Sensitizer for Cancer Cells: Inclusion Complexes of γ-Cyclodextrins with C70. International Journal of Molecular Sciences 2019, 19, 4831-4842. DOI: 10.3390/ijms20194831.

5) Raffaini G., Ganazzoli F., Mele A., Castiglione F. A molecular dynamics study of cyclodextrin nanosponge models. Journal of Inclusion Phenomena in Macrocycle Chemistry 2013, 75, 263-268. DOI: 10.1007/s10847-012-0126-8.