Search filters

List of works by Reynier Suardíaz

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

scientific article published on 28 October 2016

A geometrical parametrization of C1′-C5′ RNA ribose chemical shifts calculated by density functional theory ⬇️

scientific article published on July 21, 2013

An insight into the regiospecificity of linoleic acid peroxidation catalyzed by mammalian 15-lipoxygenases.

scientific article

Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants

scientific article published on 28 February 2008

Biocatalytic Routes to Lactone Monomers for Polymer Production

scientific article published on 13 March 2018

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

scientific article published in 2023

Combined nuclear magnetic resonance spectroscopy and molecular dynamics study of growth hormone releasing hexapeptide GHRP-6 and a cyclic analogue

scientific article published on 12 April 2012

Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues.

scientific article published in February 2011

Computational NMR coupling constants: shifting and scaling factors for evaluating 1JCH.

scientific article published on 10 October 2013

Conformational and NMR study of some furan derivatives by DFT methods.

scientific article published on 22 August 2013

Experimental and theoretical characterization of a novel bis-pyrazoylmethane ligand

scientific article published on 27 April 2015

Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants

scientific article published on 01 March 2008

Introducing Mutations to Modify the C13/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM/MM and MD Study

scientific article published on 03 September 2014

Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship.

scientific article published in September 2008

Molecular dynamics and NMR analysis of the configurational 13C assignment of epimeric 22,23-epoxides of stigmasterol

scientific article published on 14 August 2008

On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM/MM Study

article

On the unusual2JC2Hfcoupling dependence onsyn/antiCHO conformation in 5-X-furan-2-carboxaldehydes

scientific article published on 01 September 2008

Potential energy surfaces and Jahn-Teller effect on CH4⋯NO complexes

article

QM/MM Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme

article

Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM/MM Study

scientific article published on 17 April 2014

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

scientific article published on 20 May 2020

Steric and Electronic Situation in the 4-X-4′-[(4′′-Y-Phenyl)ethynyl]biphenyl Homologous Series: A Joint Theoretical and Spectroscopic Study

scientific article published on 4 March 2010

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

scientific article published on 14 October 2016

Studies on the regioselectivity of the Baeyer-Villiger reaction of 3-keto steroids: Conformational effects determine the migration aptitude

scientific article published in May 2007

Theoretical study of imidazole...NO complexes.

scientific article published in December 2009

Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor

article by Rachel Crespo-Otero et al published March 2008 in Computational and Theoretical Chemistry

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

scientific article published on 09 March 2016

Visualizing the protons in a metalloenzyme electron proton transfer pathway

scientific article published on 09 March 2020

Paulina is supported by:

About Paulina

Help