Search Results - "Suardiaz, Reynier"

From Proteome to Potential Drugs: Integration of Subtractive Proteomics and Ensemble Docking for Drug Repurposing against Pseudomonas aeruginosa RND Superfamily Proteins by Urra, Gabriela, Valdés-Muñoz, Elizabeth, Suardiaz, Reynier, Hernández-Rodríguez, Erix W, Palma, Jonathan M, Ríos-Rozas, Sofía E, Flores-Morales, Camila A, Alegría-Arcos, Melissa, Yáñez, Osvaldo, Morales-Quintana, Luis, D'Afonseca, Vívian, Bustos, Daniel

“…( ) poses a significant threat as a nosocomial pathogen due to its robust resistance mechanisms and virulence factors. This study integrates subtractive…”
Get full text

Calcium-Alginate-Chitosan Nanoparticle as a Potential Solution for Pesticide Removal, a Computational Approach by Yáñez, Osvaldo, Alegría-Arcos, Melissa, Suardiaz, Reynier, Morales-Quintana, Luis, Castro, Ricardo I, Palma-Olate, Jonathan, Galarza, Christian, Catagua-González, Ángel, Rojas-Pérez, Víctor, Urra, Gabriela, Hernández-Rodríguez, Erix W, Bustos, Daniel

“…Pesticides have a significant negative impact on the environment, non-target organisms, and human health. To address these issues, sustainable pest management…”
Get full text

A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation by Ryan, Seán T. J., del Barrio, Jesús, Suardíaz, Reynier, Ryan, Daniel F., Rosta, Edina, Scherman, Oren A.

“…The rational design of a flexible molecular box, oAzoBox4+, incoporating both photochromic and supramolecular recognition motifs is described. We exploit the…”
Get full text

Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins by Yang, Zongfan, Twidale, Rebecca M, Gervasoni, Silvia, Suardíaz, Reynier, Colenso, Charlotte K, Lang, Eric J. M, Spencer, James, Mulholland, Adrian J

“…Zinc metalloproteins are ubiquitous, with protein zinc centers of structural and functional importance, involved in interactions with ligands and substrates…”
Get full text

Biocatalytic Routes to Lactone Monomers for Polymer Production by Messiha, Hanan L, Ahmed, Syed T, Karuppiah, Vijaykumar, Suardíaz, Reynier, Ascue Avalos, Gabriel A, Fey, Natalie, Yeates, Stephen, Toogood, Helen S, Mulholland, Adrian J, Scrutton, Nigel S

“…Monoterpenoids offer potential as biocatalytically derived monomer feedstocks for high-performance renewable polymers. We describe a biocatalytic route to…”
Get full text

Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes by Lythell, Emily, Suardíaz, Reynier, Hinchliffe, Philip, Hanpaibool, Chonnikan, Visitsatthawong, Surawit, Oliveira, A Sofia F, Lang, Eric J M, Surawatanawong, Panida, Lee, Vannajan Sanghiran, Rungrotmongkol, Thanyada, Fey, Natalie, Spencer, James, Mulholland, Adrian J

“…MCR (mobile colistin resistance) enzymes catalyse phosphoethanolamine (PEA) addition to bacterial lipid A, threatening the "last-resort" antibiotic colistin…”
Get more information

Catalytic mechanism of the colistin resistance protein MCR-1 by Suardíaz, Reynier, Lythell, Emily, Hinchliffe, Philip, van der Kamp, Marc, Spencer, James, Fey, Natalie, Mulholland, Adrian J

“…The mcr-1 gene encodes a membrane-bound Zn2+-metalloenzyme, MCR-1, which catalyses phosphoethanolamine transfer onto bacterial lipid A, making bacteria…”
Get more information

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 by Suardíaz, Reynier, Jambrina, Pablo G, Masgrau, Laura, González-Lafont, Àngels, Rosta, Edina, Lluch, José M

“…Lipoxygenases (LOXs) are a family of enzymes involved in the biosynthesis of several lipid mediators. In the case of human 15-LOX, the 15-LOX-1 and 15-LOX-2…”
Get full text

Visualizing the protons in a metalloenzyme electron proton transfer pathway by Kwon, Hanna, Basran, Jaswir, Devos, Juliette M., Suardíaz, Reynier, van der Kamp, Marc W., Mulholland, Adrian J., Schrader, Tobias E., Ostermann, Andreas, Blakeley, Matthew P., Moody, Peter C. E., Raven, Emma L.

“…In redox metalloenzymes, the process of electron transfer often involves the concerted movement of a proton. These processes are referred to as proton-coupled…”
Get full text

Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C–H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation by Saura, Patricia, Suardíaz, Reynier, Masgrau, Laura, Lluch, José M, González-Lafont, Àngels

“…The regioselective activation of C–H bonds in complex molecules containing several of them is still an exciting challenge in chemistry. However, many enzymes…”
Get full text

Structural Characterization of Arginine Fingers: Identification of an Arginine Finger for the Pyrophosphatase dUTPases by Nagy, Gergely N, Suardíaz, Reynier, Lopata, Anna, Ozohanics, Olivér, Vékey, Károly, Brooks, Bernard R, Leveles, Ibolya, Tóth, Judit, Vértessy, Beata G, Rosta, Edina

“…Arginine finger is a highly conserved and essential residue in many GTPase and AAA+ ATPase enzymes that completes the active site from a distinct protomer,…”
Get full text

Unveiling Novel Urease Inhibitors for Helicobacter pylori : A Multi-Methodological Approach from Virtual Screening and ADME to Molecular Dynamics Simulations by Valenzuela-Hormazabal, Paulina, Sepúlveda, Romina V, Alegría-Arcos, Melissa, Valdés-Muñoz, Elizabeth, Rojas-Pérez, Víctor, González-Bonet, Ileana, Suardíaz, Reynier, Galarza, Christian, Morales, Natalia, Leddermann, Verónica, Castro, Ricardo I, Benso, Bruna, Urra, Gabriela, Hernández-Rodríguez, Erix W, Bustos, Daniel

“…( ) infections pose a global health challenge demanding innovative therapeutic strategies by which to eradicate them. Urease, a key virulence factor hydrolyzes…”
Get full text

Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg‐White Lysozyme by Limb, Michael A. L., Suardíaz, Reynier, Grant, Ian M., Mulholland, Adrian J.

“…Hybrid quantum mechanics/molecular mechanics (QM/MM) calculations on lysozyme show significant distortion of the bound saccharide is required to facilitate the…”
Get full text

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 by Saura, Patricia, Suardíaz, Reynier, Masgrau, Laura, González-Lafont, Àngels, Rosta, Edina, Lluch, José M

“…Lipoxygenases (LOXs) are a family of enzymes that catalyze the highly specific hydroperoxidation of polyunsaturated fatty acids, such as arachidonic acid…”
Get full text

A geometrical parametrization of C1'-C5' RNA ribose chemical shifts calculated by density functional theory by Suardíaz, Reynier, Sahakyan, Aleksandr B, Vendruscolo, Michele

“…It has been recently shown that NMR chemical shifts can be used to determine the structures of proteins. In order to begin to extend this type of approach to…”
Get more information

An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases by Suardíaz, Reynier, Masgrau, Laura, Lluch, José M, González-Lafont, Àngels

“…15-Lipoxygenases (15-LOs) catalyze the peroxidation reaction of linoleic acid (LA) in mammals producing almost exclusively 13-(S)-hydroperoxyoctadecadienoic…”
Get full text

Inside Cover: A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation (Angew. Chem. Int. Ed. 52/2016) by Ryan, Seán T. J., del Barrio, Jesús, Suardíaz, Reynier, Ryan, Daniel F., Rosta, Edina, Scherman, Oren A.

“…Light‐driven conformational changes in a macrocyclic host enable the controlled encapsulation and release of guest species. In their Communication on page…”
Get full text

Steric and Electronic Situation in the 4-X-4′-[(4′′-Y-Phenyl)ethynyl]biphenyl Homologous Series: A Joint Theoretical and Spectroscopic Study by Ortiz, Pedro D, Suardíaz, Reynier, de Vega, Laura, Hennrich, Gunther, Ortiz, Pedro J

“…In this work we have studied the rotational barriers, the polarization of the acetylenic triple bond, and the molecular dipole moments in the…”
Get full text

Introducing Mutations to Modify the C13/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM/MM and MD Study by Suardíaz, Reynier, Masgrau, Laura, Lluch, José M., González-Lafont, Àngels

“…Lipoxygenases (LOs) are a family of nonheme iron‐containing enzymes that catalyze the hydroperoxidation of several polyunsaturated fatty acids with a huge…”
Get full text

Experimental and theoretical characterization of a novel bis-pyrazoylmethane ligand by Ortiz, Pedro D., Ortiz, Mayreli, Suardíaz, Reynier, Fragoso, Alex, Ortiz, Pedro J.

Get full text