Institution: ICCOM
Departement: DSCTM
Typology: Academic collaboration, Facility, Research field/topic, Skill, Software
Location: Area della Ricerca, via Moruzzi 1, 56124 Pisa
Contacts:
- Susanna Monti (sapeptides@gmail.com)
Description:
Computational chemistry and molecular modeling. Both quantum chemistry calculations and classical reactive/non-reactive molecular dynamics simulation methods are employed. These are creatively used to investigate the conformational and physicochemical properties, dynamics, and reactivity of oligopeptides, proteins, enzymes, DNA/RNA/PNA, lipids, micelles, membranes, cellulose-based materials, polymers, small molecules, etc., in the gas phase, in solution (explicit molecules or a continuum medium), and contact with various types of inorganic interfaces (hybrid complexes). The structure and dynamics of metal and metal oxide nanoparticles (various morphologies and sizes) functionalized with different types of molecules are simulated with appropriately parametrized reactive force fields (ReaxFF - missing parameters are determined and tuned with the available data), and their properties and dynamics are analyzed and compared with experiments. Supramolecular systems such as MOF, COF, etc. are also investigated.</div> </div> </div> </div> </div>
Team:
- Susanna Monti (susanna.monti@cnr.it)
- Giovanni Barcaro (giovanni.barcaro@cnr.it)
Dynamics of Peptide-Functionalized Gold Nanoparticles in the Bloodstream