Matteo Capone

The main focus of my research activities has been the investigation of photo-activated enzymes using multiscale simulations that integrate quantum mechanics and classical mechanics:

Photosystem-II Catalysis: Water oxidation is one of the key events of photosynthesis, occurring in a MnCa cluster at the core of the reaction center. By exploiting the flexibility of QM/MM molecular dynamics together with energy path calculation algorithms, it has been possible to explore, at the molecular level, most of the chemical events of the water oxidation cycle. Additionally, the charge-separation process, which provides the redox potential to the MnCa cluster, has also been investigated in its kinetics and thermodynamics.

Electron-Donor-Acceptor Catalysis: Light-excited EDA complexes in enzymes are a promising tool for high-yield and highly stereoselective organic synthesis. In this field, the role of protein conformations and donor-acceptor relative orientation on the charge-transfer mechanisms and kinetics has been explored through a QM/MM perturbation matrix-based approach.

Channelrhodopsin Theoretical Spectroscopy: Rhodopsins, a protein family crucial to many vital functions, have proven to be a very promising tool for optogenetics. In this area, the role of mutations on photocycle dynamics has been studied in relation to the induced variation in hydrogen bond network heterogeneity and validated through direct comparison of theoretical versus experimental vibrational spectra.