Publications

Shaima Hashem, Veronica Macaluso, Michele Nottoli, Filippo Lipparini, Lorenzo Cupellini, and Benedetta Mennucci. From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain. Chemical Science, (12)40:13331--13342, Royal Society of Chemistry (RSC), 2021. [PUMA: appa chemistry computational myown qmmm] URL

Veronica Macaluso, Shaima Hashem, Michele Nottoli, Filippo Lipparini, Lorenzo Cupellini, and Benedetta Mennucci. Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics. The Journal of Physical Chemistry B, (125)36:10282--10292, American Chemical Society (ACS), September 2021. [PUMA: appa multiscale myown qmmm] URL