Publicaciones en las que colabora con KIRILS ZINOVJEVS - (24)

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. 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

  4. 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

2021

  1. How a Second Mg2+Ion Affects the Phosphoryl-Transfer Mechanism in a Protein Kinase: A Computational Study

    ACS Catalysis, Vol. 11, Núm. 1, pp. 169-183

2020

  1. Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations

    ACS Catalysis, Vol. 10, Núm. 3, pp. 1871-1885

2019

  1. A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 21, pp. 10908-10913

  2. Modeling caspase-1 inhibition: Implications for catalytic mechanism and drug design

    European Journal of Medicinal Chemistry, Vol. 169, pp. 159-167

  3. Studying the phosphoryl transfer mechanism of the: E. coli phosphofructokinase-2: From X-ray structure to quantum mechanics/molecular mechanics simulations

    Chemical Science, Vol. 10, Núm. 10, pp. 2882-2892

2018

  1. Catalytic Reaction Mechanism in Native and Mutant Catechol- O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis

    Journal of Physical Chemistry B, Vol. 122, Núm. 38, pp. 8861-8871

  2. Reaction coordinates and transition states in enzymatic catalysis

    Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Núm. 1

2017

  1. Adaptive Finite Temperature String Method in Collective Variables

    Journal of Physical Chemistry A, Vol. 121, Núm. 51, pp. 9764-9772

  2. Quantifying the limits of transition state theory in enzymatic catalysis

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 114, Núm. 47, pp. 12390-12395

2016

  1. Thermal Isomerization Mechanism in Dronpa and Its Mutants

    Journal of Physical Chemistry B, Vol. 120, Núm. 50, pp. 12820-12825

  2. Unraveling the Reaction Mechanism of Enzymatic C5-Cytosine Methylation of DNA. A Combined Molecular Dynamics and QM/MM Study of Wild Type and Gln119 Variant

    ACS Catalysis, Vol. 6, Núm. 5, pp. 3262-3276

2015

  1. Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study

    Journal of Physical Chemistry B, Vol. 119, Núm. 49, pp. 15100-15109

  2. Erratum: "transition state ensemble optimization for reactions of arbitrary complexity" (The Journal Of Chemical Physics (2015) 143 (134111))

    Journal of Chemical Physics

  3. 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

  4. Transition state ensemble optimization for reactions of arbitrary complexity

    Journal of Chemical Physics, Vol. 143, Núm. 13