Publicaciones (50) Publicaciones de REYNIER SUARDÍAZ DELRÍO

2024

  1. Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

    ChemRxiv

  2. From Proteome to Potential Drugs: Integration of Subtractive Proteomics and Ensemble Docking for Drug Repurposing against Pseudomonas aeruginosa RND Superfamily Proteins

    International Journal of Molecular Sciences, Vol. 25, Núm. 15

  3. From Proteome to Potential Drugs: Integration of Subtractive Proteomics and Ensemble Docking for Drug Repurposing against Pseudomonas aeruginosa RND Superfamily Proteins

    International Journal of Molecular Sciences, Vol. 25, Núm. 15, pp. 8027

  4. 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