QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate. - Sergio Boneta; Kemel Arafet; Vicent Moliner (J. Chem. Inf. Model., 2021)

Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents. - Kemel Arafet; Laura Scalvini; Francesca Galvani; Sergio Martí; Vicent Moliner; Marco Mor; Alessio Lodola (J. Chem. Inf. Model., 2023)