Iñaki Tuñón

Publication Activity (10 Years)

Years Active: 1994-2024
Publications (10 Years): 4

Top Topics

Complex Systems

Distance Metric

Molecular Dynamics Simulations

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

José Luis Velázquez-Libera, Julio Caballero, Jans H. Alzate-Morales, Jose Javier Ruiz-Pernía, Iñaki Tuñón
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. J. Chem. Inf. Model. 64 (10) (2024)
Milorad Andjelkovic, Kirill Zinovjev, Carlos Alberto Ramos-Guzmán, Jose Javier Ruiz-Pernía, Iñaki Tuñón
Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations. J. Chem. Inf. Model. 63 (17) (2023)
Abdelazim M. A. Abdelgawwad, Antonio Monari, Iñaki Tuñón, Antonio Francés-Monerris
Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative. J. Chem. Inf. Model. 62 (13) (2022)
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
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach. J. Chem. Inf. Model. 61 (6) (2021)
Kirill Zinovjev, Iñaki Tuñón
Exploring chemical reactivity of complex systems with path-based coordinates: Role of the distance metric. J. Comput. Chem. 35 (23) (2014)
Conchín Meliá, Silvia Ferrer, Vicent Moliner, Iñaki Tuñón, Juan Bertrán
Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution. J. Comput. Chem. 33 (24) (2012)
Jesús Pitarch, Juan-Luis Pascual-Ahuir, Estanislao Silla, Iñaki Tuñón, Manuel F. Ruiz-López
Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods. J. Comput. Chem. 20 (13) (1999)
Iñaki Tuñón, Manuel F. Ruiz-López, Daniel Rinaldi, Juan Bertrán
Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution. J. Comput. Chem. 17 (2) (1996)
Iñaki Tuñón, Marilia T. C. Martins-Costa, Claude Millot, Manuel F. Ruiz-López, Jean-Louis Rivail
A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water. J. Comput. Chem. 17 (1) (1996)
Juan-Luis Pascual-Ahuir, Estanislao Silla, Iñaki Tuñón
GEPOL: An Improved Description of Molecular Surfaces. III. A New Algorithm for the Computation of a Silvent- Excluding Surface. J. Comput. Chem. 15 (10) (1994)