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Jose Gascon
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Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II
EM Sproviero, JA Gascón, JP McEvoy, GW Brudvig, VS Batista
Journal of the American Chemical Society 130 (11), 3428-3442, 2008
4142008
Interplay of Charge State, Lability, and Magnetism in the Molecule-like Au25(SR)18 Cluster
S Antonello, NV Perera, M Ruzzi, JA Gascón, F Maran
Journal of the American Chemical Society 135 (41), 15585-15594, 2013
2212013
Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes
EM Sproviero, JA Gascón, JP McEvoy, GW Brudvig, VS Batista
Coordination chemistry reviews 252 (3-4), 395-415, 2008
1822008
QM/MM Models of the O2-Evolving Complex of Photosystem II
EM Sproviero, JA Gascón, JP McEvoy, GW Brudvig, VS Batista
Journal of Chemical Theory and Computation 2 (4), 1119-1134, 2006
1592006
Au25(SEt)18, a Nearly Naked Thiolate-Protected Au25 Cluster: Structural Analysis by Single Crystal X-ray Crystallography and Electron Nuclear Double Resonance
T Dainese, S Antonello, JA Gascon, F Pan, NV Perera, M Ruzzi, A Venzo, ...
ACS Nano 8 (4), 3904-3912, 2014
1562014
The mechanism of photosynthetic water splitting
JP McEvoy, JA Gascon, VS Batista, GW Brudvig
Photochemical & Photobiological Sciences 4 (12), 940-949, 2005
1432005
A model of the oxygen-evolving center of photosystem II predicted by structural refinement based on EXAFS simulations
EM Sproviero, JA Gascón, JP McEvoy, GW Brudvig, VS Batista
Journal of the American Chemical Society 130 (21), 6728-6730, 2008
1412008
Effect of the Charge State (z = −1, 0, +1) on the Nuclear Magnetic Resonance of Monodisperse Au25[S(CH2)2Ph]18z Clusters
A Venzo, S Antonello, JA Gascón, I Guryanov, RD Leapman, NV Perera, ...
Analytical chemistry 83 (16), 6355-6362, 2011
1362011
Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II
EM Sproviero, JA Gascon, JP McEvoy, GW Brudvig, VS Batista
Current opinion in structural biology 17 (2), 173-180, 2007
1202007
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
EM Sproviero, JA Gascon, JP McEvoy, GW Brudvig, VS Batista
Journal of inorganic biochemistry 100 (4), 786-800, 2006
1182006
Proof for the Concerted Inversion Mechanism in the transcis Isomerization of Azobenzene Using Hydrogen Bonding To Induce Isomer Locking
HMD Bandara, TR Friss, MM Enriquez, W Isley, C Incarvito, HA Frank, ...
The Journal of organic chemistry 75 (14), 4817-4827, 2010
1152010
QM/MM study of energy storage and molecular rearrangements due to the primary event in vision
JA Gascon, VS Batista
Biophysical journal 87 (5), 2931-2941, 2004
1132004
QM/MM approaches in medicinal chemistry research
LC Menikarachchi, JA Gascón
Current Topics in Medicinal Chemistry 10 (1), 46-54, 2010
1022010
Removal of azo dyes: Intercalation into sonochemically synthesized NiAl layered double hydroxide
MN Pahalagedara, M Samaraweera, S Dharmarathna, CH Kuo, ...
The Journal of Physical Chemistry C 118 (31), 17801-17809, 2014
972014
Computational studies of the primary phototransduction event in visual rhodopsin
JA Gascón, EM Sproviero, VS Batista
Accounts of chemical research 39 (3), 184-193, 2006
952006
QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II
EM Sproviero, K Shinopoulos, JA Gascon, JP McEvoy, GW Brudvig, ...
Philosophical Transactions of the Royal Society B: Biological Sciences 363 …, 2008
792008
Computational insights into the O2-evolving complex of photosystem II
EM Sproviero, JP McEvoy, JA Gascón, GW Brudvig, VS Batista
Photosynthesis research 97, 91-114, 2008
722008
Synthesis and structure–activity relationships of metal–ligand complexes that potently inhibit cell migration
AB Beshir, SK Guchhait, JA Gascón, G Fenteany
Bioorganic & medicinal chemistry letters 18 (2), 498-504, 2008
712008
A self-consistent space-domain decomposition method for QM/MM computations of protein electrostatic potentials
JA Gascon, SSF Leung, ER Batista, VS Batista
Journal of Chemical Theory and Computation 2 (1), 175-186, 2006
622006
QM/MM study of the NMR spectroscopy of the retinyl chromophore in visual rhodopsin
JA Gascón, EM Sproviero, VS Batista
Journal of Chemical Theory and Computation 1 (4), 674-685, 2005
562005
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