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Interplay of Charge State, Lability, and Magnetism in the Molecule-like Au25(SR)18 Cluster

Sabrina Antonello, Neranjan V. Perera, Marco Ruzzi, José A. Gascón, and Flavio Maran
J. Am. Chem. Soc. 2013 135:15585–15594

A QM/MM approach for the study of monolayer-protected gold clusters.

Sandipan Banerjee, John A. Montgomery Jr, and Jose A. Gascon
J. Mater. Sci. 2012 47:7686-7692

Recognition and Reactivity in the Binding Between Raf Kinase Inhibitor Protein and its Small-Molecule Inhibitor Locostatin

Alexandra Rudnitskaya, Nicholas Eddy, Gabriel Fenteany, and Jose A. Gascon
J. Phys. Chem. B. 2012 116:7686-7692

Handedness Enantioselection of Carbon Nanotubes Using Helical Assemblies of Flavin Mononucleotide.

Sang-Yong Ju, Darlington C. Abanulo, Christopher A. Badalucco, Jose A. Gascon, and Fotios Papadimitrakopoulos
J. Am. Chem. Soc. 2012 134:13196–13199

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

Daniel J. Sandberg, Alexandra Rudnitskaya, and Jose A. Gascon
J. Chem. Theor. Comput. 2012 8:2817–2823

Effect of the Charge State (z = −1, 0, +1) on the Nuclear Magnetic Resonance of Monodisperse Au25[S(CH2)2Ph]18(z) Clusters.

Alfonso Venzo, Sabrina Antonello, Jose A. Gascon, Ivan Guryanov, Richard D. Leapman, Neranjan V. Perera, Alioscka Sousa, Martina Zamuner, Alessandro Zanella, and Flavio Maran.
Anal. Chem. 2011 83 (16):pp 6355–6362

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

H. M. Dhammika Bandara, Shannon Cawley, Jose Gascon and Shawn C. Burdette
Eur. J. Org. Chem. 2011 2011:2916-2919

 Locostatin disrupts association of Raf kinase inhibitor protein with binding proteins by modifying a conserved histidine residue in the ligand-binding pocket

Beshir, A.B.; Argueta, C.E.; Menikarachchi, L.C.; Gascón, J.A.; Fenteany, G.
Forum Immuno. Dis. Ther. 2011 2:47–58

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

Michael R. Duff Jr., W. Sean Fyvie, Shankar D. Markad, Alexandra E. Frankel, Challa V. Kumar, José A. Gascón and Mark W. Peczuh
Org. Biomol. Chem. 2011 9:154-164

 Unexpected Cleavage of 2-Azido-2-(hydroxymethyl)oxetanes: Conformation Determines Reaction Pathway?

Elisa Farber, Jackson Herget, Jose A. Gascon, and Amy R. Howell
J. Org. Chem. 2010 75:7565–7572

 Molecular Modeling Characterization of a Conformationally Constrained Monolayer-Protected Gold Cluster

Neranjan V. Perera, William Isley, Flavio Maran, and Jose. A. Gascon
J. Phys. Chem. C 2010 114:16043-16050

 Proof for the Concerted Inversion Mechanism in the trans-cis Isomerization of Azobenzene Using Hydrogen Bonding To Induce Isomer Locking.

H. M. Dhammika Bandara, Tracey R. Friss, Miriam M. Enriquez, William Isley, Christopher Incarvito, Harry A. Frank, Jose Gascon and Shawn C. Burdette
J. Org. Chem. 2010 75:4817-4827

 QM/MM Approaches in Medicinal Chemistry Research

Lochana C. Menikarachchi and Jose. A. Gascon
Curr. Topics Med. Chem. 2010 10:46-54

Site-Preferential Dissociation of Peptides with Active Chemical Modification for Improving Fragment Ion Detection

Pamela Ann C. Diego, Bekim Bajrami, Hui Jiang, Yu Shi, Jose A. Gascon and Xudong Yao
Anal. Chem. 2010 82:23-27

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

E. M. Sproviero, M. B. Newcomer, J. A. Gascón, E. R. Batista, G. W. Brudvig, and V. S. Batista
Photos. Res. 2009 102:455-470

 QM/MM Investigation of Structure and Spectroscopic Properties of a Vanadium-Containing Peroxidase

Y. Zhang and J. A. Gascon.
J. Inorg. Biochem. 2008 102:1684–1690

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

A. B. Beshir, S. K. Guchhait, J. A. Gascon, G. Fenteany
Bioorg. Med. Chem. Lett. 2008 8:498-504

 A Model of the Oxygen Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations

E. M. Sproviero, J. P. McEvoy, J. A. Gascon, G. W. Brudvig and V. S. Batista
J. Am. Chem. Soc. 2008 130:6728–6730