Lista de obras - José A Gascón - Dominio Público Uruguay

A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials

artículo científico publicado en 2006

A model of the oxygen-evolving center of photosystem II predicted by structural refinement based on EXAFS simulations

artículo científico publicado en 2008

Aluminosilicate Mineralogy and the Sorption of Organic Cations: Interplay between Electrostatic Barriers and Compound Structural Features

scientific article published on 21 January 2020

Amide-Linked C4″-Saccharide Modification of KRN7000 Provides Potent Stimulation of Human Invariant NKT Cells and Anti-Tumor Immunity in a Humanized Mouse Model

scientific article published on 09 December 2020

An extrapolation method for computing protein solvation energies based on density fragmentation of a graphical surface tessellation

artículo científico publicado en 2011

Atomically precise Au144(SR)60 nanoclusters (R = Et, Pr) are capped by 12 distinct ligand types of 5-fold equivalence and display gigantic diastereotopic effects

artículo científico publicado en 2018

Au₂₅(SEt)₁₈, a nearly naked thiolate-protected Au₂₅ cluster: structural analysis by single crystal X-ray crystallography and electron nuclear double resonance

scientific article published on 20 March 2014

Bacterio- and Isobacteriodilactones by Stepwise or Direct Oxidations of meso-Tetrakis(pentafluorophenyl)porphyrin

scientific article published on 18 December 2018

Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach

artículo científico publicado en 2018

Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: evaluation of the DFT/B3LYP level of theory.

artículo científico publicado en 2006

Chromene-Annulated Bacteriochlorins

artículo científico publicado en 2016

Computational and experimental investigations of mono-septanoside binding by Concanavalin A: correlation of ligand stereochemistry to enthalpies of binding

artículo científico publicado en 2010

Computational insights into the O2-evolving complex of photosystem II.

artículo científico publicado en 2008

Computational studies of the primary phototransduction event in visual rhodopsin.

artículo científico publicado en 2006

Effect of the charge state (z = -1, 0, +1) on the nuclear magnetic resonance of monodisperse Au25[S(CH2)2Ph]18(z) clusters

artículo científico publicado en 2011

Fullerene-Assisted Photoinduced Charge Transfer of Single-Walled Carbon Nanotubes through a Flavin Helix

artículo científico publicado en 2016

Handedness enantioselection of carbon nanotubes using helical assemblies of flavin mononucleotide.

artículo científico publicado en 2012

High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra

artículo científico publicado en 2021

Interaction of H2 @C60 and nitroxide through conformationally constrained peptide bridges

artículo científico publicado en 2013

Light Harvesting by Equally Contributing Mechanisms in a Photosynthetic Antenna Protein.

artículo científico publicado en 2018

MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex

artículo científico publicado en 2014

Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MM.

artículo científico publicado en 2008

Origins of the Electronic Modulations of Bacterio- and Isobacteriodilactone Regioisomers

scientific article published on 16 August 2019

QM/MM Models of the O2-Evolving Complex of Photosystem II

artículo científico publicado en 2006

QM/MM Prediction of the Stark Shift in the Active Site of a Protein

artículo científico publicado en 2012

QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin

artículo científico publicado en 2005

QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II.

artículo científico publicado en 2008

QM/MM investigation of structure and spectroscopic properties of a vanadium-containing peroxidase.

artículo científico publicado en 2008

QM/MM study of energy storage and molecular rearrangements due to the primary event in vision

artículo científico publicado en 2004

Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II.

artículo científico publicado en 2007

Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II.

artículo científico publicado en 2008

Recognition and reactivity in the binding between Raf kinase inhibitor protein and its small-molecule inhibitor locostatin.

artículo científico publicado en 2012

Silicon acceleration of a tandem alkene isomerization/electrocyclic ring-opening of 2-methyleneoxetanes to α,β-unsaturated methylketones

artículo científico publicado en 2013

Site-preferential dissociation of peptides with active chemical modification for improving fragment ion detection

artículo científico publicado en 2010

Spectral Signatures of Canthaxanthin Translocation in the Orange Carotenoid Protein

artículo científico publicado en 2020

Synthesis and structure-activity relationships of metal-ligand complexes that potently inhibit cell migration

artículo científico publicado en 2008

The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes

scientific article published on 15 July 2016

The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules.

artículo científico publicado en 2009

The mechanism of photosynthetic water splitting.

artículo científico publicado en 2005

Thermodynamics of the quasi-epitaxial flavin assembly around various-chirality carbon nanotubes

artículo científico publicado en 2014

Unexpected cleavage of 2-azido-2-(hydroxymethyl)oxetanes: conformation determines reaction pathway?

artículo científico publicado en 2010

Lista de obras de José A Gascón

A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials

A model of the oxygen-evolving center of photosystem II predicted by structural refinement based on EXAFS simulations

Aluminosilicate Mineralogy and the Sorption of Organic Cations: Interplay between Electrostatic Barriers and Compound Structural Features

Amide-Linked C4″-Saccharide Modification of KRN7000 Provides Potent Stimulation of Human Invariant NKT Cells and Anti-Tumor Immunity in a Humanized Mouse Model

An extrapolation method for computing protein solvation energies based on density fragmentation of a graphical surface tessellation

Atomically precise Au144(SR)60 nanoclusters (R = Et, Pr) are capped by 12 distinct ligand types of 5-fold equivalence and display gigantic diastereotopic effects

Au₂₅(SEt)₁₈, a nearly naked thiolate-protected Au₂₅ cluster: structural analysis by single crystal X-ray crystallography and electron nuclear double resonance

Bacterio- and Isobacteriodilactones by Stepwise or Direct Oxidations of meso-Tetrakis(pentafluorophenyl)porphyrin

Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach

Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: evaluation of the DFT/B3LYP level of theory.

Chromene-Annulated Bacteriochlorins

Computational and experimental investigations of mono-septanoside binding by Concanavalin A: correlation of ligand stereochemistry to enthalpies of binding

Computational insights into the O2-evolving complex of photosystem II.

Computational studies of the primary phototransduction event in visual rhodopsin.

Effect of the charge state (z = -1, 0, +1) on the nuclear magnetic resonance of monodisperse Au25[S(CH2)2Ph]18(z) clusters

Fullerene-Assisted Photoinduced Charge Transfer of Single-Walled Carbon Nanotubes through a Flavin Helix

Handedness enantioselection of carbon nanotubes using helical assemblies of flavin mononucleotide.

High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra

Interaction of H2 @C60 and nitroxide through conformationally constrained peptide bridges

Light Harvesting by Equally Contributing Mechanisms in a Photosynthetic Antenna Protein.

MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex

Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MM.

Origins of the Electronic Modulations of Bacterio- and Isobacteriodilactone Regioisomers

QM/MM Models of the O2-Evolving Complex of Photosystem II

QM/MM Prediction of the Stark Shift in the Active Site of a Protein

QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin

QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II.

QM/MM investigation of structure and spectroscopic properties of a vanadium-containing peroxidase.

QM/MM study of energy storage and molecular rearrangements due to the primary event in vision

Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II.

Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II.

Recognition and reactivity in the binding between Raf kinase inhibitor protein and its small-molecule inhibitor locostatin.

Silicon acceleration of a tandem alkene isomerization/electrocyclic ring-opening of 2-methyleneoxetanes to α,β-unsaturated methylketones

Site-preferential dissociation of peptides with active chemical modification for improving fragment ion detection

Spectral Signatures of Canthaxanthin Translocation in the Orange Carotenoid Protein

Synthesis and structure-activity relationships of metal-ligand complexes that potently inhibit cell migration

The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes

The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules.

The mechanism of photosynthetic water splitting.

Thermodynamics of the quasi-epitaxial flavin assembly around various-chirality carbon nanotubes

Unexpected cleavage of 2-azido-2-(hydroxymethyl)oxetanes: conformation determines reaction pathway?