Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes. - Mirko Paulikat; Daniele Vitone; Florian Karl Schackert; Nils Schuth; Alessandra Barbanente; GiovanniMaria Piccini; Emiliano Ippoliti; Giulia Rossetti; Adam H. Clark; Maarten Nachtegaal; Michael Haumann; Holger Dau; et al. (J. Chem. Inf. Model., 2023)

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)

Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail. - Mirko Paulikat; GiovanniMaria Piccini; Emiliano Ippoliti; Giulia Rossetti; Fabio Arnesano; Paolo Carloni (J. Chem. Inf. Model., 2023)