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Dr. Filippo Lipparini

Development of new methods for quantum/classical molecular dynamics simulations

The computational modeling of processes of molecules embedded in complex (bio)matrices requires the use of molecular dynamics simulations coupled with a hybrid quantum/classical description of the system.
Hybrid quantum/classical methods are used to describe accurately the interesting region of the system while accounting for the surrounding environment in a computationally cheap way. These methods can be classified in at least two categories depending on the classical description of the environment; this can be molecular mechanics giving rise to the so called QM/MM methods, or it can be further simplified to a continuum medium as in the polarizable continuum models (PCM).
The project aims to provide a completely new tool for the study of dynamical processes in complex systems. The new tool consists in a software able to run quantum/classical (non-adiabatic) dynamics of ground and excited states of molecules embedded in (bio)matrices. This requires putting together existing models, deriving new ones and finally implementing the theory in an efficient computer code.
The new method will be then applied to the modeling of molecules used in photopharmacology and to the study of photoresponsive proteins.

Journal articles:
M. Nottoli, S. Jurinovich, L. Cupellini, A. T. Gardiner, R. Cogdell, B. Mennucci,
The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria, Photosynth. Res., 2018, DOI:10.1007/s11120-018-0492-1


Oral communications at congress:

Poster communications at congress: