GEPOL: An Improved Description of Molecular Surfaces. III. A New Algorithm for the Computation of a Silvent- Excluding Surface. - Juan-Luis Pascual-Ahuir; Estanislao Silla; Iñaki Tuñón (J. Comput. Chem., 1994)

A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water. - Iñaki Tuñón; Marilia T. C. Martins-Costa; Claude Millot; Manuel F. Ruiz-López; Jean-Louis Rivail (J. Comput. Chem., 1996)

Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution. - Iñaki Tuñón; Manuel F. Ruiz-López; Daniel Rinaldi; Juan Bertrán (J. Comput. Chem., 1996)

Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods. - Jesús Pitarch; Juan-Luis Pascual-Ahuir; Estanislao Silla; Iñaki Tuñón; Manuel F. Ruiz-López (J. Comput. Chem., 1999)

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)

Exploring chemical reactivity of complex systems with path-based coordinates: Role of the distance metric. - Kirill Zinovjev; Iñaki Tuñón (J. Comput. Chem., 2014)

Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach. - María Gálvez-Llompart; Riccardo Ocello; Laura Rullo; Serena Stamatakos; Irene Alessandrini; Riccardo Zanni; Iñaki Tuñón; Andrea Cavalli; Sanzio Candeletti; Matteo Masetti; Patrizia Romualdi; Maurizio Recanatini (J. Chem. Inf. Model., 2021)

Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative. - Abdelazim M. A. Abdelgawwad; Antonio Monari; Iñaki Tuñón; Antonio Francés-Monerris (J. Chem. Inf. Model., 2022)

Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations. - Milorad Andjelkovic; Kirill Zinovjev; Carlos Alberto Ramos-Guzmán; Jose Javier Ruiz-Pernía; Iñaki Tuñón (J. Chem. Inf. Model., 2023)

Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition. - José Luis Velázquez-Libera; Julio Caballero; Jans H. Alzate-Morales; Jose Javier Ruiz-Pernía; Iñaki Tuñón (J. Chem. Inf. Model., 2024)