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.

lorenzo cupellini scrocco
Dr. Lorenzo Cupellini was awarded the “Eolo Scrocco” prize from the Theoretical and Computational Chemistry division of the Italian Chemical Society.

mol phys 2020
Can we use NMR chemical shifts to validate the structure of light-sensing proteins? Two different structures have been proposed for a photoreceptor protein belonging to the Blue Light-Using Flavin family.

phys chem 2020
Phytochromes are a class of light-sensing proteins that activate biological functions upon absorption of red light.

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