Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations. - Bharath Raghavan; Mirko Paulikat; Katya Ahmad; Lara Callea; Andrea Rizzi; Emiliano Ippoliti; Davide Mandelli; Laura Bonati; Marco de Vivo; Paolo Carloni (J. Chem. Inf. Model., 2023)