Publicaciones (47) Publicaciones de REYNIER SUARDÍAZ DELRÍO

2024

  1. Unveiling Novel Urease Inhibitors for Helicobacter pylori: A Multi-Methodological Approach from Virtual Screening and ADME to Molecular Dynamics Simulations

    International journal of molecular sciences, Vol. 25, Núm. 4

2023

  1. Calcium-Alginate-Chitosan Nanoparticle as a Potential Solution for Pesticide Removal, a Computational Approach

    Polymers, Vol. 15, Núm. 14, pp. 3020

2021

  1. Catalytic mechanism of the colistin resistance protein MCR-1

    Organic and Biomolecular Chemistry, Vol. 19, Núm. 17, pp. 3813-3819

  2. Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 11, pp. 5658-5672

  3. The role of conserved residues in the DEDDh Motif: The proton-Transfer mechanism of HIV-1 RNase H

    ACS Catalysis, Vol. 11, pp. 7915-7927

2020

  1. Resistance to the "last resort" antibiotic colistin: A single-zinc mechanism for phosphointermediate formation in MCR enzymes

    Chemical Communications, Vol. 56, Núm. 50, pp. 6874-6877

  2. Visualizing the protons in a metalloenzyme electron proton transfer pathway

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 117, Núm. 12, pp. 6484-6490

2019

  1. Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme

    Chemistry - A European Journal, Vol. 25, Núm. 3, pp. 764-768

  2. The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H

    Biological and Medicinal Chemistry

2018

  1. Biocatalytic Routes to Lactone Monomers for Polymer Production

    Biochemistry, Vol. 57, Núm. 13, pp. 1997-2008

2017

  1. Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase

    ACS Catalysis, Vol. 7, Núm. 7, pp. 4854-4866

2016

  1. A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation

    Angewandte Chemie - International Edition, Vol. 55, Núm. 52, pp. 16096-16100

  2. Structural Characterization of Arginine Fingers: Identification of an Arginine Finger for the Pyrophosphatase dUTPases

    Journal of the American Chemical Society, Vol. 138, Núm. 45, pp. 15035-15045

  3. Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 4, pp. 2079-2090

2015

  1. Complexes of nitric oxide with water and imidazole

    Theoretical Chemistry Accounts, Vol. 134, Núm. 7

  2. Experimental and theoretical characterization of a novel bis-pyrazoylmethane ligand

    Magnetic Resonance in Chemistry

2014

  1. Introducing mutations to modify the C13/C9 ratio in linoleic acid oxygenations catalyzed by rabbit 15-lipoxygenase: A QM/MM and MD study

    ChemPhysChem, Vol. 15, Núm. 18, pp. 4049-4054

  2. Poster Sessions

    FEBS Journal, Vol. 281, pp. 65-784

  3. Regio- and stereospecificity in the oxygenation of arachidonic acid catalyzed by leu597 mutants of rabbit 15-Lipoxygenase: A QM/MM Study

    ChemPhysChem, Vol. 15, Núm. 11, pp. 2303-2310

  4. Unraveling how enzymes can use bulky residues to drive site-selective c-h activation: The case of mammalian lipoxygenases catalyzing arachidonic acid oxidation

    ACS Catalysis, Vol. 4, Núm. 12, pp. 4351-4363