Congratulation to our PhD Mattia Bondanza for his publication on JACS "Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics". We reveal, for the first time, by simulating at the atomistic level the whole dynamics of the complex through an effective combination of enhanced sampling techniques, the molecular mechanism that lead to the structural rearrangement of OCP after the photochemical event.
Congratulation to our PhD student Michele Nottoli for his publication: "General formulation of polarizable embedding models and of their coupling". In this work, we propose a general formalism for polarizable embedding models that can be applied to either continuum or atomistic polarizable models. After deriving such a formalism for both variational and non-variational models, we address the problem of coupling two polarizable models among themselves and to a quantum mechanical (QM) description in the spirit of multiscale quantum chemistry.
Congratulations to our Ph.D. students Noemi Poma, Federico Vivaldi and Andrea Bonini, from the Chemistry Lab for Analytical Technologies and Sensors (CATS), for their recent review entitled "Microbial biofilm monitoring by electrochemical transduction methods". The negative impact associated to biofilm development in both the industry and the human health, demands the development of strategies for the in situ and early detection of biofilm formation.
Stabilised arylzinc iodide, prepared by direct insertion of zinc into aryl iodides, were used as nucleophiles in the Hayashi Rh‐catalysed enantioselective conjugate addition to enones. The reaction conditions were optimized in the addition of phenylzinc iodide to 2‐cyclohexen‐1‐one, obtaining good yields and 99% ee of the addition product. The general applicability of the protocol was checked using different arylzinc iodides and enones. Organometallic reagents endowed with both halogen and electrophilic groups were also successfully used.
