Jorge Pardos , Adrián García-Martínez , J. Javier Ruiz-Pernía , Iñaki Tuñón (2025). Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism. ACS Catal..

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Katarzyna Świderek , Joan Bertran , Kirill Zinovjev , Iñaki Tuñón , Vicent Moliner (2025). Advances in the Simulations of Enzyme Reactivity in the Dawn of the Artificial Intelligence Age. WIREs Comput. Mol. Sci..

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Janko Civic , Iñaki Tuñón , Jeremy N. Harvey (2025). Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) through Classical and Multiscale Molecular Dynamics Simulations. J. Chem. Theory. Comput..

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Kirill Zinovjev (2025). Improved Description of Environment and Vibronic Effects with Electrostatically Embedded ML Potentials. J. Phys. Chem. Lett..

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Kirill Zinovjev , Lester Hedges , Rubén Montagud Andreu , Christopher Woods , Iñaki Tuñón , Marc W. Van Der Kamp (2024). emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations. J. Chem. Theory. Comput..

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Rolf David , Iñaki Tuñón , Damien Laage (2024). Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling. J. Am. Chem. Soc..

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Kirill Zinovjev , Paul Guénon , Carlos Ramos , J. Javier Ruiz-Pernía , Damien Laage , Iñaki Tuñón (2024). Activation and friction in enzymatic loop opening and closing dynamics. Nat. Commun..

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Adrián García-Martínez , Kirill Zinovjev , J. Javier Ruiz-Pernía , Iñaki Tuñón (2023). Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations. J. Am. Chem. Soc..

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Kirill Zinovjev (2023). Electrostatic Embedding of Machine Learning Potentials. J. Chem. Theory. Comput..

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Kirill Zinovjev , Iñaki Tuñón (2017). Adaptive Finite Temperature String Method in Collective Variables.

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