Reynier Suardíaz
Reynier Suardíaz
Senior Research Fellow at the University of Portsmouth
Verifierad e-postadress på port.ac.uk - Startsida
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Influence of Density Functionals and Basis Sets on One-Bond Carbon− Carbon NMR Spin− Spin Coupling Constants
R Suardíaz, C Pérez, R Crespo-Otero, JM García de la Vega, JS Fabián
Journal of chemical theory and computation 4 (3), 448-456, 2008
442008
A Dynamic and Responsive Host in Action: Light‐Controlled Molecular Encapsulation
STJ Ryan, J del Barrio, R Suardíaz, DF Ryan, E Rosta, OA Scherman
Angewandte Chemie 128 (52), 16330-16334, 2016
342016
Unraveling how enzymes can use bulky residues to drive site-selective C–H activation: The case of mammalian lipoxygenases catalyzing arachidonic acid oxidation
P Saura, R Suardíaz, L Masgrau, JM Lluch, A González-Lafont
ACS Catalysis 4 (12), 4351-4363, 2014
332014
Interactions between simple radicals and water
R Crespo-Otero, E Sánchez-García, R Suardíaz, LA Montero, W Sander
Chemical Physics 353 (1-3), 193-201, 2008
282008
Biocatalytic routes to lactone monomers for polymer production
HL Messiha, ST Ahmed, V Karuppiah, R Suardíaz, GA Ascue Avalos, ...
Biochemistry 57 (13), 1997-2008, 2018
242018
Structural characterization of arginine fingers: identification of an arginine finger for the pyrophosphatase dUTPases
GN Nagy, R Suardíaz, A Lopata, O Ozohanics, K Vékey, BR Brooks, ...
Journal of the American Chemical Society 138 (45), 15035-15045, 2016
222016
Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine
R Suardíaz, C Pérez, JMG de la Vega, J San Fabián, RH Contreras
Chemical physics letters 442 (1-3), 119-123, 2007
222007
On the unusual 2J coupling dependence on syn/anti CHO conformation in 5‐X‐furan‐2‐carboxaldehydes
C Pérez, R Suardíaz, PJ Ortiz, R Crespo‐Otero, GM Bonetto, JA Gavín, ...
Magnetic Resonance in Chemistry 46 (9), 846-850, 2008
212008
Understanding the mechanism of the hydrogen abstraction from arachidonic acid catalyzed by the human enzyme 15-lipoxygenase-2. A quantum mechanics/molecular mechanics free …
R Suardíaz, PG Jambrina, L Masgrau, A Gonzalez-Lafont, E Rosta, ...
Journal of chemical theory and computation 12 (4), 2079-2090, 2016
202016
An insight into the regiospecificity of linoleic acid peroxidation catalyzed by mammalian 15-lipoxygenases
R Suardíaz, L Masgrau, JM Lluch, A González-Lafont
The Journal of Physical Chemistry B 117 (14), 3747-3754, 2013
202013
Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH
J San Fabián, JM García De La Vega, R Suardíaz, M Fernández‐Oliva, ...
Magnetic Resonance in Chemistry 51 (12), 775-787, 2013
182013
Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants
J San Fabián, E Díez, JM Garcia de la Vega, R Suardíaz
The Journal of chemical physics 128 (8), 084108, 2008
182008
NMR spin–spin coupling constants and hyperconjugative interactions
RH Contreras, R Suardíaz, C Pérez, R Crespo‐Otero, J San Fabián, ...
International Journal of Quantum Chemistry 110 (3), 532-539, 2010
162010
Steric and Electronic Situation in the 4-X-4′-[(4′′-Y-Phenyl) ethynyl] biphenyl Homologous Series: A Joint Theoretical and Spectroscopic Study
PD Ortiz, R Suardiaz, L De Vega, G Hennrich, PJ Ortiz
The Journal of Physical Chemistry A 114 (8), 2939-2944, 2010
162010
Karplus Equation for 3JHH Spin−Spin Couplings with Unusual 3J(180°) < 3J(0°) Relationship
RH Contreras, R Suardíaz, C Pérez, R Crespo-Otero, J San Fabián, ...
Journal of chemical theory and computation 4 (9), 1494-1500, 2008
132008
Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics …
P Saura, R Suardíaz, L Masgrau, A González-Lafont, E Rosta, JM Lluch
ACS Catalysis 7 (7), 4854-4866, 2017
122017
Regio‐and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15‐Lipoxygenase: A QM/MM Study
R Suardíaz, L Masgrau, JM Lluch, Ā González‐Lafont
ChemPhysChem 15 (11), 2303–2310, 2014
122014
On the Regio‐and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15‐Lypoxygenases: A Combined Molecular Dynamics and QM/MM Study
R Suardíaz, L Masgrau, JM Lluch, Ā González‐Lafont
ChemPhysChem 14 (16), 3777-3787, 2013
122013
Studies on the regioselectivity of the Baeyer-Villiger reaction of 3-keto steroids: Conformational effects determine the migration aptitude
DG Rivera, O Pando, R Suardiaz, F Coll
steroids 72 (5), 466-473, 2007
122007
A geometrical parametrization of C1-C5 RNA ribose chemical shifts calculated by density functional theory
R Suardíaz, AB Sahakyan, M Vendruscolo
The Journal of Chemical Physics 139 (3), 07B610_1, 2013
112013
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Artiklar 1–20