Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation

por Nottoli, Michele, Nifosì, Riccardo, Mennucci, Benedetta, Lipparini, Filippo
Publicado 2021

Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library

por Nottoli, Michele, Mikhalev, Aleksandr, Stamm, Benjamin, Lipparini, Filippo
Publicado 2022

The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling

por Cardoso Ramos, Felipe, Nottoli, Michele, Cupellini, Lorenzo, Mennucci, Benedetta
Publicado 2019

Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics

por Macaluso, Veronica, Hashem, Shaima, Nottoli, Michele, Lipparini, Filippo, Cupellini, Lorenzo, Mennucci, Benedetta
Publicado 2021

From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain

por Hashem, Shaima, Macaluso, Veronica, Nottoli, Michele, Lipparini, Filippo, Cupellini, Lorenzo, Mennucci, Benedetta
Publicado 2021

Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

por Mancini, Giordano, Fusè, Marco, Lipparini, Filippo, Nottoli, Michele, Scalmani, Giovanni, Barone, Vincenzo
Publicado 2022