investigation lov based proteinsStudies in cell biology often depend on imaging techniques with high spatial and temporal resolution. To this end, many artificial fluorescent protein were developed and are widely employed as molecular reporters. We analyzed two synthetic flavin-based fluorescent proteins, derived from natural light, oxygen, and voltage (LOV) sensing domain, which were engineered to obtain improved fluorescence properties.

activation carotenoid jacsActivation in photoresponsive proteins occurs in different steps: a first “ultrafast” photochemical reactions triggers a cascade of conformational changes, which lead to an active form of the protein.

article jcp november 2020Photoinduced energy and charge transfer processes are fundamental in many biological and chemical processes. In this work, in collaboration with Prof. Neugebauer’s group, we compared different approaches for the calculation of electronic couplings involved in photoinduced charge transfer, in the context of subsystem time-dependent density functional theory (sTD-DFT).

multichromophoric systemsAccurately simulating optical spectra for multichromophoric systems is fundamental to assess the validity of quantum chemical calculations. However, it is a complicated challenge, owing to the interplay of electronic and vibronic couplings.

lhciiCan we obtain accurate optical properties for disordered pigment protein complexes? In our new article published in PCCP we use fully atomistic description to simulate optical spectra of the LHCII based on the crystal structure and on MD simulations.

perspective physical chemistry
What are the new directions in multiscale QM/MM simulations? In our new perspective we share our point of view on the future of polarizable QM/MM, with a focus on the induced dipole formulation.

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