Publications by the researcher in collaboration with KIRILS ZINOVJEVS - (9)

2025

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

    ACS Catalysis, Vol. 15, Núm. 10, pp. 7919-7933

2024

  1. Activation and friction in enzymatic loop opening and closing dynamics

    Nature Communications, Vol. 15, Núm. 1

2023

  1. Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations

    Journal of the American Chemical Society, Vol. 145, Núm. 45, pp. 24809-24819

  2. Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 17, pp. 5676-5688

  3. MM and QMMM trayectories from "Conformational Changes and ATP Hydrolysis in Zika Helicase. The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations"

    Zenodo

  4. The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms

    Chemical Science, Vol. 14, Núm. 10, pp. 2686-2697

  5. Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1

    ACS Catalysis, Vol. 13, Núm. 7, pp. 4348-4361

2015

  1. Linking electrostatic effects and protein motions in enzymatic catalysis. A theoretical analysis of catechol O-methyltransferase

    Journal of Physical Chemistry B, Vol. 119, Núm. 3, pp. 873-882

2013

  1. Toward an automatic determination of enzymatic reaction mechanisms and their activation free energies

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 8, pp. 3740-3749