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List of works by José A Gascón

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

scientific article published on 01 January 2006

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

scientific article published on 06 May 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

scientific article published on 13 June 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

scientific article published on 07 November 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

scientific article published on 10 October 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.

scientific article published on 28 February 2006

Chromene-Annulated Bacteriochlorins

scientific article

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

scientific article published on 18 November 2010

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

scientific article published on 16 May 2008

Computational studies of the primary phototransduction event in visual rhodopsin.

scientific article

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

scientific article published on 27 July 2011

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

scientific article published on 29 April 2016

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

scientific article published on 7 August 2012

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

scientific article published in 2021

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

scientific article published on 28 November 2013

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

scientific article published on 16 January 2018

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

scientific article (publication date: 11 November 2014)

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

scientific article

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

scientific article published on 01 July 2006

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

scientific article published on 29 June 2012

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

scientific article published on 01 July 2005

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

scientific article published on March 2008

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

scientific article

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

scientific article

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

scientific article published on 28 March 2007

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

scientific article published on 22 February 2008

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

scientific article published on 15 August 2012

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

scientific article

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

scientific article published on 01 January 2010

Spectral Signatures of Canthaxanthin Translocation in the Orange Carotenoid Protein

scientific article published on 08 December 2020

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

scientific article published in January 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.

scientific article

The mechanism of photosynthetic water splitting.

scientific article published on 4 October 2005

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

scientific article

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

scientific article published on 18 October 2010

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