Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution. - Conchín Meliá; Silvia Ferrer; Vicent Moliner; Iñaki Tuñón; Juan Bertrán (J. Comput. Chem., 2012)

Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives. - Nelson Alberto N. de Alencar; Paulo Robson M. Sousa; José Rogério A. Silva; Jerônimo Lameira; Cláudio Nahum Alves; Sergio Martí; Vicent Moliner (J. Chem. Inf. Model., 2012)

Theoretical estimation of redox potential of biological quinone cofactors. - Natacha Gillet; Bernard Lévy; Vicent Moliner; Isabelle Demachy; Aurélien de la Lande (J. Comput. Chem., 2017)

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

Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides. - Miquel A. Galmés; Katarzyna Swiderek; Vicent Moliner (J. Chem. Inf. Model., 2021)

Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations. - Santiago Movilla; Sergio Martí; Maite Roca; 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)

Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer's Disease. - Santiago Movilla; Sergio Martí; Maite Roca; Vicent Moliner (J. Chem. Inf. Model., 2023)

Conformational Dynamics and Binding Interactions of SARS-CoV-2 Spike Protein Variants: Omicron, XBB.1.9.2, and EG.5. - Clauber Henrique Costa; Camila Auad Beltrão de Freitas; Alberto M. dos Santos; Carlos Gabriel da Silva de Souza; José Rogério A. Silva; Jerônimo Lameira; Vicent Moliner; Munir S. Skaf (J. Chem. Inf. Model., 2025)