Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
206 Citations•2020•
Mattia Bondanza, Michele Nottoli, Lorenzo Cupellini
This work focuses on the induced point dipole formulation of polarizable QM/MM approaches and shows how efficient and linear scaling implementations have allowed their application to the modeling of complex biosystems, including Born-Oppenheimer dynamics, enhanced sampling techniques and nonadiabatic descriptions.
Abstract
<p>We provide a perspective of the induced dipole formulation of polarizable QM/MM, showing how efficient implementations will enable their application to the modeling of dynamics, spectroscopy, and reactivity in complex biosystems.</p>