Our article on light adaption in light-harvesting complexes of purple bacteria is featured as front cover in Issue 42 of this year's Chemical Science.

Leggi tutto: Our article in Chemical Science featured as Front Cover

Purple bacteria can adapt their antenna complexes in response to light conditions, tuning the absorption wavelength through changes in the protein sequence. In our latest study on Chemical Science, we comprehensively analyze the molecular mechanisms underlying this spectral tuning, which arises from a combined effect of H-bonding, acetyl torsion, and inter-chromophore couplings.

In our work, we review the advancements developed so far in the atomistic modeling of the broad family of multichromophoric biosystems, ranging from light-harvesting pigment-protein complexes to nucleic acids. By using a quantum chemical point of view, we highlight differences and similarities with the single chromophore treatment and we finally outline the important limitations and challenges that still need to be tackled to reach a complete and accurate picture of their photoinduced properties and dynamics.
Link: https://pubs.acs.org/doi/10.1021/acs.chemrev.9b00135

In this Review, we highlight potentials and limitations of multiscale approaches based on the integration of quantum chemistry and classical approaches for the modelling of photoinduced processes in biomolecules, nanomaterials and, more generally, composite systems. These systems bring together components of different sizes (molecular, nano and mesoscopic) and multiscale approaches enable their simultaneous investigation.
Link: https://www.nature.com/articles/s41570-019-0092-4

In our work, we present a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding. We extend the capabilities of our hybrid framework, combining the Gaussian and Tinker/Tinker-HP packages in the context of the AMOEBA polarizable force field to treat large (bio)systems where the QM and the MM subsystems are covalently bound, adopting pseudopotentials at the boundaries between the two regions.
Link: https://pubs.rsc.org/en/content/articlelanding/2019/sc/c9sc01745c#!divAbstract