perspective physical chemistry
What are the new directions in multiscale QM/MM simulations? In our new perspective we share our point of view on the future of polarizable QM/MM, with a focus on the induced dipole formulation.

With the help of efficient implementations, this method could become the future gold standard for modeling dynamics, spectroscopy, and reactivity in complex biosystems.



Dipartimento di Chimica e Chimica Industriale
Via Giuseppe Moruzzi, 13
56124 - Pisa, Italy

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