§ Publications

2026

1. 01

   Simulating enzyme catalysis with electrostatically embedded machine learning potentials

   Valentin Gradisteanu, Elliot W. Chan, Lester Hedges, Meritxell Malagarriga Perez, Rolf David, Miguel de la Puente, Damien Laage, Iñaki Tuñón, Marc W. van der Kamp, Kirill Zinovjev

   Chemical Science

   DOI PDF

2025

1. 02

   Catalysis of Phosphoanhydride Hydrolysis in Water: How Protonation and the Magnesium Ion Shape Transition-State Diversity

   Adrián García-Martínez, Miguel de la Puente, Marion Cunin, Kirill Zinovjev, J. Javier Ruiz-Pernía, Damien Laage, Iñaki Tuñón

   ChemRxiv (preprint)

   DOI PDF

2. 03

   Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig L-Asparaginase Type 1 for Leukemia Drug Design

   Milorad Andjelkovic, Kirill Zinovjev, J. Javier Ruiz-Pernía, Iñaki Tuñón

   ACS Catalysis

   DOI PDF

3. 04

   Computational Estimation of Residence Time on Roniciclib and Its Derivatives against CDK2: Extending the Use of Classical and Enhanced Molecular Dynamics Simulations

   Felipe Bravo Moraga, Mauricio Bedoya, Kirill Zinovjev, Iñaki Tuñón, Jans Alzate-Morales

   ACS Omega

   DOI PDF

4. 05

   Advances in the Simulations of Enzyme Reactivity in the Dawn of the Artificial Intelligence Age

   Katarzyna Świderek, Joan Bertran, Kirill Zinovjev, Iñaki Tuñón, Vicent Moliner

   WIREs Computational Molecular Science

   DOI PDF

5. 06

   Improved Description of Environment and Vibronic Effects with Electrostatically Embedded ML Potentials

   Kirill Zinovjev, Carles Curutchet

   The Journal of Physical Chemistry Letters

   DOI PDF Code