A microscopic description of acid-base equilibrium. - Emanuele Grifoni; GiovanniMaria Piccini; Michele Parrinello (CoRR, 2019)

A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug. - Fortuna Ponte; GiovanniMaria Piccini; Emilia Sicilia; Michele Parrinello (J. Comput. Chem., 2020)

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)

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)

FESTA: A Polygon-Based Approach for Extracting Relevant Structures from Free Energy Surfaces Obtained in Molecular Simulations. - Valentin Istomin; GiovanniMaria Piccini (J. Chem. Inf. Model., 2025)