Ab-initio molecular dynamics. Trajectories obtained from the Car-Parrinello Lagrangian or from the Hellmann–Feynman forces calculated on the Born–Oppenheimer (BO) surface within DFT calculations; several thermodynamic ensembles (NVE, NVT, NPT).
Temperature activated events. Location of transition states, minimum-energy paths (Nudged Elastic Band balculations) and free energy landscapes (Metadynamics, constrained dynamics); Transition state theory and rates.
Modelling the effects of complex chemical environments on a quantum-mechanical system. Quantum Mechanics/Molecular Mechanics approaches; Implicit solvents; Cavitation and pressure effects.
Reactive Force Field Molecular Dynamics. Trajectories obtained at long time scale and large systems typical of ForceField simulations including now chemical reactions using ReaxFF reactive force field.
Atomistic and Coarse-Grained Force Field Molecular Dynamics. Simulations of very large molecular and supramolecular systems up to time scales of microseconds using atomistic, residue-based or shape-based coarse-grain forcefield models.
This research project has received funding from the EU's H2020
framework programme for research and innovation under grant agreements NFFA-Europe (n.
654360 from 1/9/2015 to 28/02/2021) and NFFA-Europe-Pilot (n. 101007417 from 1/03/2021 to 28/02/2026)