Computational Organic Chemistry
- Protein/carbon nanoparticles hybrids for application in
nanotechnology and nanomedicine
- Medical applications of drug/calcite hybrid crystals: from
targeted delivery carriers to active scaffolds
- Synthesis of hybrid carbon nanoparticles/calcium carbonate
nanocomposite. Morphological and mechanical characterization.
- Marine biomaterials as innovative scaffolds for regenerative
Application of different computational methods (multiscale
modelling) in computational nanotechnology and biophisics:
ab-initio quantum chemical programs (Gaussian-03 and 09,
TURBOMOLE), molecular mechanics and dynamics (CHARMM, AMBER, NAMD,
Tinker), docking and virtual screening (DOCK, AutoDock, PatchDock,
FireDock), modelling tools for soft-matter simulations (CULGI,
- Computational Nanotechnology: Electronic structure of
fullerenes, metalloendohedral fullerenes and nanotubes.
Nanopeapods. Surfactant/carbon nanoparticles self-assembly.
Micellar systems. Interactions between fullerenes, nanotubes,
nanoparticles and biomolecules. Interactions between nano-objects
- Computational Biophysics: Simulation of enzymatic mechanisms.
Conformational studies of peptides and proteins. Drug design and
virtual screening. Interaction between proteins and surfaces