José A. Gascón

发表

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

Eduardo M. Sproviero, Victor S. Batista, Enrique R. Batista, 2009, Photosynthesis Research.

Interaction of H2@C60 and Nitroxide through Conformationally Constrained Peptide Bridges

N. Turro, Yongjun Li, Y. Murata, 2014, Photochemistry and photobiology.

Interplay of charge state, lability, and magnetism in the molecule-like Au25(SR)18 cluster.

J. Gascón, M. Ruzzi, S. Antonello, 2013, Journal of the American Chemical Society.

Electronic energy levels of porphyrins are influenced by the local chemical environment

Rebecca C. Quardokus, J. Gascón, José A. Gascón, 2022, RSC advances.

Preparation of Some Homologous TEMPO Nitroxides and Oxoammonium Salts; Notes on the NMR Spectroscopy of Nitroxide Free Radicals; Observed Radical Nature of Oxoammonium Salt Solutions Containing Trace Amounts of Corresponding Nitroxides in an Equilibrium Relationship.

J. Gascón, M. Morton, J. Bobbitt, 2017, The Journal of organic chemistry.

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

José A. Gascón, J. P. McEvoy, E. M. Sproviero, 2008, Journal of the American Chemical Society.

Computational studies of the O(2)-evolving complex of photosystem II and biomimetic oxomanganese complexes.

V. Batista, G. Brudvig, J. Gascón, 2008, Coordination chemistry reviews.

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

V. Batista, G. Brudvig, J. Gascón, 2008, Journal of the American Chemical Society.

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

A. Zoleo, K. Rissanen, J. Gascón, 2014, ACS nano.

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

R. Leapman, I. Guryanov, J. Gascón, 2011, Analytical chemistry.

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

E. Batista, Michael B. Newcomer, José A. Gascón, 2009, Photosynthesis Research.

Computational insights into the O2-evolving complex of photosystem II

V. Batista, G. Brudvig, J. Gascón, 2008, Photosynthesis Research.

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

V. Batista, G. Brudvig, J. Gascón, 2008, Journal of the American Chemical Society.

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

V. Batista, G. Brudvig, J. Gascón, 2006, Journal of chemical theory and computation.

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.

V. Batista, G. Brudvig, J. Gascón, 2006, Journal of inorganic biochemistry.

The mechanism of photosynthetic water splitting

V. Batista, G. Brudvig, J. Gascón, 2005, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Dual Modifications of α-Galactosylceramide Synergize to Promote Activation of Human Invariant Natural Killer T Cells and Stimulate Anti-tumor Immunity.

J. Rossjohn, R. Pryce, S. Porcelli, 2018, Cell chemical biology.

Dual Modifications of a-Galactosylceramide Synergize to Promote Activation of Human Invariant Natural Killer T Cells and Stimulate Anti-tumor Immunity Graphical

J. Rossjohn, S. Porcelli, Weiming Yuan, 2018 .

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

J. Gascón, José A. Gascón, G. Fenteany, 2012, The journal of physical chemistry. B.

Locostatin Disrupts Association of Raf Kinase Inhibitor Protein With Binding Proteins by Modifying a Conserved Histidine Residue in the Ligand-Binding Pocket.

Lochana C. Menikarachchi, J. Gascón, José A. Gascón, 2011, Forum on immunopathological diseases and therapeutics.

Connectivity-Based Biocompatible Force Field for Thiolated Gold Nanoclusters

James R. W. Ulcickas, J. Gascón, José A. Gascón, 2015 .

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

F. Papadimitrakopoulos, J. Gascón, Milinda A Samaraweera, 2014, Journal of the American Chemical Society.

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

Philipp Pracht, S. Grimme, D. Grant, 2021, Analytical chemistry.

Vibrational Coupling Modulation in n-Alkanethiolate Protected Au25(SR)180 Clusters

T. Bürgi, J. Gascón, S. Antonello, 2016 .

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

M. Zeller, J. Gascón, M. Gouterman, 2018, The Journal of organic chemistry.

Interexciton nonradiative relaxation pathways in the peridinin-chlorophyll protein

H. Frank, J. Gascón, Amy M Lafountain, 2021 .

Fluorescence anisotropy detection of barrier crossing and ultrafast conformational dynamics  in the S2 state of β-carotene.

J. Gascón, Soumen Ghosh, W. F. Beck, 2020, The journal of physical chemistry. B.

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

V. Batista, J. Gascón, José A. Gascón, 2004, Biophysical journal.

QM / MM Study of the 1 H and 13 C NMR Spectra of the Retinyl Chromophore in Visual Rhodopsin

V. Batista, J. Gascón, E. Sproviero, 2004 .

Computational studies of the primary phototransduction event in visual rhodopsin.

V. Batista, J. Gascón, E. Sproviero, 2006, Accounts of chemical research.

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

F. Papadimitrakopoulos, Sang-Yong Ju, C. Badalucco, 2012, Journal of the American Chemical Society.

Post-QM/MM Methodologies for Structural Refinement of Photosystem II and Other Biological Macromolecules

Batista, V. Batista, G. Brudvig, 2008 .

A favorable path to domain separation in the orange carotenoid protein

Eric R. May, J. Gascón, José A. Gascón, 2021, Protein science : a publication of the Protein Society.

A Humanized Mouse Model Coupled with Computational Analysis Identifies Potent Glycolipid Agonist of Invariant NKT Cells.

S. Porcelli, José A. Gascón, Jose Intano, 2024, ACS chemical biology.

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

J. P. Loria, V. Batista, J. Gascón, 2014, Journal of chemical theory and computation.

Engineering Supramolecular Hybrid Architectures with Directional Organofluorine Bonds

K. Tono, A. Aquila, M. Sugahara, 2023, Small Science.

Stability of N-glycosidic bond of (5'S)-8,5'-cyclo-2'-deoxyguanosine.

J. Gascón, A. Basu, M. Morton, 2012, Chemical research in toxicology.

The limited extent of the electronic modulation of chlorins and bacteriochlorins through chromene-annulation.

Alexander G. Agrios, Jing Zhao, Bowen Yang, 2018, Physical chemistry chemical physics : PCCP.

Bacteriochlorins with a Twist: Discovery of a Unique Mechanism to Red-Shift the Optical Spectra of Bacteriochlorins.

Jordan A. Greco, M. Zeller, R. Birge, 2017, Journal of the American Chemical Society.

Chromene-Annulated Bacteriochlorins.

M. Zeller, J. Gascón, C. Brückner, 2016, The Journal of organic chemistry.

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

V. Batista, M. Askerka, J. Gascón, 2016, Methods in enzymology.

Ligation Of The C-Terminus Of The D1 Polypeptide Of Photosystem Ii To The Oxygen Evolving Complex: A Dft-Qm/Mm Study

V. Batista, G. Brudvig, J. Gascón, 2008 .

Short‐Circuiting Azobenzene Photoisomerization with Electron‐Donating Substituents and Reactivating the Photochemistry with Chemical Modification

J. Gascón, S. Burdette, H. Bandara, 2011 .

Proof for the concerted inversion mechanism in the trans-->cis isomerization of azobenzene using hydrogen bonding to induce isomer locking.

M. M. Enriquez, H. Frank, C. Incarvito, 2010, The Journal of organic chemistry.